============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. TRP 5 1.040 57.949 27.834 23.356 -99.200 -91.000 TRP6 5 1.020 60.220 27.325 23.774 -99.200 -91.000 TYR 8 0.840 55.124 21.797 28.145 -99.200 -91.000 TYR 10 0.840 54.662 15.402 18.318 -99.200 -91.000 HIS 32 0.900 55.239 11.731 42.685 -99.200 -91.000 HIS 35 0.900 50.945 16.515 38.742 -99.200 -91.000 TYR 57 0.840 57.530 19.445 15.989 -99.200 -91.000 HIS 69 0.900 66.023 14.200 33.738 -99.200 -91.000 HIS 75 0.900 67.188 2.977 38.892 -99.200 -91.000 PHE 95 1.000 57.519 7.003 42.969 -99.200 -91.000 TYR 106 0.840 57.280 0.375 32.530 -99.200 -91.000 PHE 114 1.000 57.630 4.838 23.680 -99.200 -91.000 TYR 118 0.840 63.679 7.576 16.368 -99.200 -91.000 PHE 126 1.000 68.144 6.151 24.787 -99.200 -91.000 TYR 144 0.840 82.095 19.984 40.089 -99.200 -91.000 PHE 145 1.000 84.914 21.587 36.125 -99.200 -91.000 TYR 149 0.840 81.216 14.072 28.600 -99.200 -91.000 PHE 156 1.000 70.667 19.460 29.486 -99.200 -91.000 TYR 165 0.840 73.473 11.301 14.135 -99.200 -91.000 PHE 177 1.000 72.087 21.131 15.588 -99.200 -91.000 HIS 179 0.900 81.533 19.401 19.147 -99.200 -91.000 PHE 180 1.000 72.510 24.034 22.115 -99.200 -91.000 TYR 188 0.840 69.985 21.761 34.096 -99.200 -91.000 PHE 197 1.000 79.164 27.171 48.222 -99.200 -91.000 HIS 208 0.900 83.132 21.617 49.748 -99.200 -91.000 TYR 210 0.840 86.604 26.589 41.062 -99.200 -91.000 HIS 229 0.900 81.716 25.244 30.558 -99.200 -91.000 PHE 240 1.000 73.975 24.335 15.192 -99.200 -91.000 PHE 250 1.000 71.108 31.894 20.013 -99.200 -91.000 TYR 255 0.840 62.843 28.687 31.837 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ipiA1 ASN 12 HA -0.28 -0.03 0.19 -0.75 4.76 3.89 3ipiA1 ASN 12 HB2 -0.06 0.01 0.10 -0.04 2.88 2.88 3ipiA1 ASN 12 HB3 -0.14 -0.05 0.04 -0.04 2.79 2.59 3ipiA1 ASN 12 HD21 -0.03 0.03 0.00 -0.04 7.03 7.00 3ipiA1 ASN 12 HD22 -0.03 -0.01 0.00 -0.04 7.74 7.66 3ipiA1 ILE 13 H -0.69 0.23 0.10 -0.55 8.25 7.34 3ipiA1 ILE 13 HA -2.43 0.06 0.45 -0.75 4.18 1.50 3ipiA1 ILE 13 HB -0.68 0.04 0.09 -0.04 1.89 1.30 3ipiA1 ILE 13 HG12 -1.85 -0.02 0.02 -0.04 1.49 -0.40 3ipiA1 ILE 13 HG13 -0.96 0.05 0.07 -0.04 1.21 0.33 3ipiA1 ILE 13 HG23 -0.77 0.00 -0.02 -0.04 0.93 0.10 3ipiA1 ILE 13 HD13 -0.44 0.01 -0.00 -0.04 0.88 0.41 3ipiA1 GLU 14 H -0.59 0.12 -0.23 -0.55 8.60 7.35 3ipiA1 GLU 14 HA -1.68 0.07 0.30 -0.75 4.29 2.23 3ipiA1 GLU 14 HB2 -0.35 -0.00 -0.05 -0.04 2.09 1.65 3ipiA1 GLU 14 HB3 -0.41 0.04 0.04 -0.04 1.99 1.61 3ipiA1 GLU 14 HG2 -0.91 0.05 -0.01 -0.04 2.34 1.43 3ipiA1 GLU 14 HG3 -0.54 -0.08 0.01 -0.04 2.34 1.69 3ipiA1 GLU 15 H -0.32 0.33 -0.80 -0.55 8.60 7.26 3ipiA1 GLU 15 HA 0.01 0.14 0.66 -0.75 4.29 4.35 3ipiA1 GLU 15 HB2 0.06 0.18 0.03 -0.04 2.09 2.33 3ipiA1 GLU 15 HB3 0.07 -0.06 0.07 -0.04 1.99 2.02 3ipiA1 GLU 15 HG2 -0.03 -0.00 -0.09 -0.04 2.34 2.18 3ipiA1 GLU 15 HG3 -0.11 -0.09 -0.13 -0.04 2.34 1.97 3ipiA1 TRP 16 H 0.01 0.53 -0.07 -0.55 7.97 7.89 3ipiA1 TRP 16 HA 0.02 0.08 0.51 -0.75 4.62 4.47 3ipiA1 TRP 16 HB2 0.06 0.03 0.17 -0.04 3.23 3.45 3ipiA1 TRP 16 HB3 0.02 -0.18 0.10 -0.04 3.23 3.12 3ipiA1 TRP 16 HD1 -0.02 -0.01 -0.14 -0.04 7.22 7.00 3ipiA1 TRP 16 HE1 -0.04 0.06 -0.10 -0.04 10.20 10.08 3ipiA1 TRP 16 HE3 0.01 -0.08 0.00 -0.04 7.59 7.49 3ipiA1 TRP 16 HZ2 -0.03 0.04 -0.04 -0.04 7.44 7.36 3ipiA1 TRP 16 HZ3 0.02 0.02 -0.05 -0.04 7.13 7.08 3ipiA1 TRP 16 HH2 0.01 0.09 0.02 -0.04 7.19 7.27 3ipiA1 GLU 17 H 0.17 0.17 0.19 -0.55 8.60 8.58 3ipiA1 GLU 17 HA 0.16 0.14 0.41 -0.75 4.29 4.25 3ipiA1 GLU 17 HB2 0.15 0.03 0.05 -0.04 2.09 2.28 3ipiA1 GLU 17 HB3 0.10 0.08 0.14 -0.04 1.99 2.27 3ipiA1 GLU 17 HG2 0.05 -0.09 0.12 -0.04 2.34 2.38 3ipiA1 GLU 17 HG3 0.10 0.02 -0.15 -0.04 2.34 2.27 3ipiA1 GLU 18 H 0.13 0.07 -0.17 -0.55 8.60 8.09 3ipiA1 GLU 18 HA -0.13 0.07 0.35 -0.75 4.29 3.83 3ipiA1 GLU 18 HB2 0.20 -0.01 0.02 -0.04 2.09 2.27 3ipiA1 GLU 18 HB3 -0.02 0.07 -0.03 -0.04 1.99 1.96 3ipiA1 GLU 18 HG2 -0.21 0.07 -0.07 -0.04 2.34 2.09 3ipiA1 GLU 18 HG3 -0.68 0.01 -0.06 -0.04 2.34 1.57 3ipiA1 TYR 19 H 0.37 0.11 -0.34 -0.55 8.29 7.88 3ipiA1 TYR 19 HA 0.05 0.06 0.36 -0.75 4.56 4.27 3ipiA1 TYR 19 HB2 -0.02 0.01 0.03 -0.04 3.06 3.04 3ipiA1 TYR 19 HB3 0.05 0.20 0.05 -0.04 2.98 3.23 3ipiA1 TYR 19 HD2 -0.04 0.09 -0.22 -0.04 7.15 6.94 3ipiA1 TYR 19 HE2 -0.03 0.02 -0.10 -0.04 6.85 6.69 3ipiA1 ARG 20 H 0.27 0.48 -0.20 -0.55 8.46 8.45 3ipiA1 ARG 20 HA 0.12 0.05 0.36 -0.75 4.34 4.11 3ipiA1 ARG 20 HB2 0.17 0.06 0.11 -0.04 1.90 2.20 3ipiA1 ARG 20 HB3 0.14 -0.05 -0.02 -0.04 1.80 1.83 3ipiA1 ARG 20 HG2 0.21 -0.00 -0.01 -0.04 1.67 1.83 3ipiA1 ARG 20 HG3 0.21 0.19 -0.09 -0.04 1.67 1.93 3ipiA1 ARG 20 HD2 0.10 -0.05 -0.02 -0.04 3.22 3.21 3ipiA1 ARG 20 HD3 0.10 0.03 -0.03 -0.04 3.22 3.28 3ipiA1 TYR 21 H 0.23 0.49 -0.24 -0.55 8.29 8.22 3ipiA1 TYR 21 HA 0.06 0.02 0.43 -0.75 4.56 4.32 3ipiA1 TYR 21 HB2 0.19 0.05 0.09 -0.04 3.06 3.34 3ipiA1 TYR 21 HB3 0.07 0.08 0.10 -0.04 2.98 3.19 3ipiA1 TYR 21 HD2 0.18 0.00 -0.00 -0.04 7.15 7.29 3ipiA1 TYR 21 HE2 0.14 0.06 0.01 -0.04 6.85 7.02 3ipiA1 VAL 22 H 0.01 0.51 -0.14 -0.55 8.24 8.08 3ipiA1 VAL 22 HA -0.18 0.01 0.40 -0.75 4.13 3.60 3ipiA1 VAL 22 HB -0.21 0.14 0.12 -0.04 2.12 2.13 3ipiA1 VAL 22 HG13 -0.15 -0.01 -0.15 -0.04 0.97 0.62 3ipiA1 VAL 22 HG23 -0.06 0.04 -0.06 -0.04 0.95 0.82 3ipiA1 GLU 23 H -0.22 0.62 -0.14 -0.55 8.60 8.31 3ipiA1 GLU 23 HA -0.17 0.02 0.39 -0.75 4.29 3.77 3ipiA1 GLU 23 HB2 -0.40 0.05 0.06 -0.04 2.09 1.76 3ipiA1 GLU 23 HB3 -0.08 0.10 0.10 -0.04 1.99 2.07 3ipiA1 GLU 23 HG2 0.01 -0.00 -0.05 -0.04 2.34 2.26 3ipiA1 GLU 23 HG3 -0.04 -0.05 -0.16 -0.04 2.34 2.06 3ipiA1 ALA 24 H -0.01 0.53 -0.26 -0.55 8.40 8.11 3ipiA1 ALA 24 HA 0.01 0.00 0.45 -0.75 4.34 4.04 3ipiA1 ALA 24 HB3 0.08 0.04 0.12 -0.04 1.41 1.60 3ipiA1 GLY 25 H -0.12 0.58 -0.10 -0.55 8.43 8.24 3ipiA1 GLY 25 HA2 -0.04 -0.02 0.41 -0.51 4.01 3.85 3ipiA1 GLY 25 HA3 -0.13 0.05 0.30 -0.51 4.01 3.72 3ipiA1 ILE 26 H -0.09 0.60 -0.17 -0.55 8.25 8.05 3ipiA1 ILE 26 HA -0.08 0.02 0.40 -0.75 4.18 3.77 3ipiA1 ILE 26 HB -0.08 0.11 0.17 -0.04 1.89 2.05 3ipiA1 ILE 26 HG12 -0.10 -0.03 0.02 -0.04 1.49 1.35 3ipiA1 ILE 26 HG13 -0.11 0.15 0.05 -0.04 1.21 1.25 3ipiA1 ILE 26 HG23 -0.05 -0.01 -0.12 -0.04 0.93 0.71 3ipiA1 ILE 26 HD13 -0.10 -0.03 -0.06 -0.04 0.88 0.65 3ipiA1 LYS 27 H -0.03 0.62 -0.09 -0.55 8.42 8.36 3ipiA1 LYS 27 HA -0.01 0.03 0.44 -0.75 4.32 4.02 3ipiA1 LYS 27 HB2 -0.01 0.08 0.18 -0.04 1.87 2.09 3ipiA1 LYS 27 HB3 -0.00 -0.06 0.01 -0.04 1.79 1.70 3ipiA1 LYS 27 HG2 -0.02 -0.04 0.02 -0.04 1.46 1.38 3ipiA1 LYS 27 HG3 -0.03 0.19 0.09 -0.04 1.46 1.67 3ipiA1 LYS 27 HD2 -0.00 -0.01 -0.05 -0.04 1.69 1.58 3ipiA1 LYS 27 HD3 -0.00 -0.04 -0.01 -0.04 1.68 1.58 3ipiA1 LYS 27 HE2 -0.03 -0.00 -0.02 -0.04 2.99 2.90 3ipiA1 LYS 27 HE3 -0.02 0.01 -0.04 -0.04 2.99 2.90 3ipiA1 GLU 28 H 0.00 0.64 -0.11 -0.55 8.60 8.59 3ipiA1 GLU 28 HA 0.02 -0.01 0.39 -0.75 4.29 3.94 3ipiA1 GLU 28 HB2 0.03 0.02 0.11 -0.04 2.09 2.21 3ipiA1 GLU 28 HB3 0.04 0.09 0.12 -0.04 1.99 2.20 3ipiA1 GLU 28 HG2 0.03 -0.04 0.02 -0.04 2.34 2.32 3ipiA1 GLU 28 HG3 0.03 -0.05 -0.02 -0.04 2.34 2.27 3ipiA1 SER 29 H 0.02 0.58 -0.25 -0.55 8.46 8.26 3ipiA1 SER 29 HA 0.13 -0.04 0.35 -0.75 4.49 4.18 3ipiA1 SER 29 HB2 -0.05 -0.02 0.10 -0.04 3.95 3.93 3ipiA1 SER 29 HB3 -0.05 0.20 0.21 -0.04 3.93 4.24 3ipiA1 ILE 30 H 0.01 0.49 -0.24 -0.55 8.25 7.96 3ipiA1 ILE 30 HA 0.03 -0.01 0.42 -0.75 4.18 3.87 3ipiA1 ILE 30 HB 0.00 0.15 0.16 -0.04 1.89 2.16 3ipiA1 ILE 30 HG12 0.01 -0.05 -0.05 -0.04 1.49 1.36 3ipiA1 ILE 30 HG13 -0.01 0.20 0.04 -0.04 1.21 1.40 3ipiA1 ILE 30 HG23 0.01 -0.02 -0.11 -0.04 0.93 0.77 3ipiA1 ILE 30 HD13 -0.00 -0.03 -0.09 -0.04 0.88 0.71 3ipiA1 THR 31 H 0.02 0.42 -0.22 -0.55 8.28 7.96 3ipiA1 THR 31 HA 0.02 0.02 0.35 -0.75 4.39 4.02 3ipiA1 THR 31 HB 0.02 -0.09 0.08 -0.04 4.32 4.29 3ipiA1 THR 31 HG23 0.01 0.04 0.04 -0.04 1.22 1.27 3ipiA1 LEU 32 H 0.06 0.36 -0.62 -0.55 8.37 7.62 3ipiA1 LEU 32 HA 0.05 0.03 0.49 -0.75 4.35 4.15 3ipiA1 LEU 32 HB2 0.11 0.19 0.06 -0.04 1.64 1.96 3ipiA1 LEU 32 HB3 0.09 -0.13 0.06 -0.04 1.64 1.62 3ipiA1 LEU 32 HG 0.09 0.26 0.04 -0.04 1.64 1.99 3ipiA1 LEU 32 HD13 0.17 -0.03 -0.02 -0.04 0.93 1.02 3ipiA1 LEU 32 HD23 0.04 -0.04 -0.08 -0.04 0.89 0.78 3ipiA1 ILE 33 H 0.05 0.43 -0.22 -0.55 8.25 7.95 3ipiA1 ILE 33 HA 0.06 -0.07 0.48 -0.75 4.18 3.89 3ipiA1 ILE 33 HB -0.01 0.12 0.12 -0.04 1.89 2.07 3ipiA1 ILE 33 HG12 0.19 -0.08 -0.03 -0.04 1.49 1.53 3ipiA1 ILE 33 HG13 0.09 0.13 0.11 -0.04 1.21 1.50 3ipiA1 ILE 33 HG23 -0.17 -0.03 -0.19 -0.04 0.93 0.50 3ipiA1 ILE 33 HD13 0.03 0.00 -0.03 -0.04 0.88 0.85 3ipiA1 GLU 34 H -0.00 0.06 0.21 -0.55 8.60 8.33 3ipiA1 GLU 34 HA -0.01 0.20 0.54 -0.75 4.29 4.27 3ipiA1 GLU 34 HB2 -0.01 -0.09 0.15 -0.04 2.09 2.10 3ipiA1 GLU 34 HB3 -0.01 -0.04 0.02 -0.04 1.99 1.92 3ipiA1 GLU 34 HG2 0.02 0.18 0.08 -0.04 2.34 2.57 3ipiA1 GLU 34 HG3 0.01 -0.06 0.04 -0.04 2.34 2.29 3ipiA1 ASP 35 H -0.08 0.04 0.04 -0.55 8.40 7.85 3ipiA1 ASP 35 HA -0.05 0.14 0.50 -0.75 4.63 4.46 3ipiA1 ASP 35 HB2 -0.09 0.06 0.13 -0.04 2.71 2.77 3ipiA1 ASP 35 HB3 -0.17 -0.03 0.15 -0.04 2.70 2.61 3ipiA1 PRO 36 HA -0.04 0.16 0.38 -0.51 4.44 4.43 3ipiA1 PRO 36 HB2 -0.03 -0.06 0.09 -0.04 2.28 2.24 3ipiA1 PRO 36 HB3 -0.02 0.06 0.08 -0.04 2.02 2.10 3ipiA1 PRO 36 HG2 -0.02 0.00 0.12 -0.04 2.03 2.09 3ipiA1 PRO 36 HG3 -0.02 0.15 0.14 -0.04 2.03 2.25 3ipiA1 PRO 36 HD2 -0.04 -0.02 0.25 -0.04 3.68 3.84 3ipiA1 PRO 36 HD3 -0.03 0.34 0.38 -0.04 3.65 4.30 3ipiA1 GLY 37 H -0.06 0.09 -0.14 -0.55 8.43 7.76 3ipiA1 GLY 37 HA2 -0.07 0.10 0.40 -0.51 4.01 3.93 3ipiA1 GLY 37 HA3 -0.08 0.01 0.25 -0.51 4.01 3.68 3ipiA1 LEU 38 H -0.14 0.00 -0.20 -0.55 8.37 7.48 3ipiA1 LEU 38 HA -0.22 0.05 0.39 -0.75 4.35 3.82 3ipiA1 LEU 38 HB2 -0.28 -0.02 0.09 -0.04 1.64 1.39 3ipiA1 LEU 38 HB3 -0.47 0.08 -0.06 -0.04 1.64 1.15 3ipiA1 LEU 38 HG -0.21 -0.09 0.00 -0.04 1.64 1.30 3ipiA1 LEU 38 HD13 -0.55 -0.01 0.01 -0.04 0.93 0.34 3ipiA1 LEU 38 HD23 -0.24 0.02 -0.04 -0.04 0.89 0.59 3ipiA1 LYS 39 H -0.12 0.52 -0.23 -0.55 8.42 8.04 3ipiA1 LYS 39 HA -0.06 0.01 0.35 -0.75 4.32 3.87 3ipiA1 LYS 39 HB2 -0.06 0.07 -0.08 -0.04 1.87 1.76 3ipiA1 LYS 39 HB3 -0.04 0.03 0.05 -0.04 1.79 1.79 3ipiA1 LYS 39 HG2 -0.01 -0.09 -0.18 -0.04 1.46 1.14 3ipiA1 LYS 39 HG3 -0.01 0.06 0.04 -0.04 1.46 1.50 3ipiA1 LYS 39 HD2 -0.01 0.27 -0.03 -0.04 1.69 1.87 3ipiA1 LYS 39 HD3 -0.01 -0.10 -0.06 -0.04 1.68 1.46 3ipiA1 LYS 39 HE2 -0.00 -0.11 -0.08 -0.04 2.99 2.76 3ipiA1 LYS 39 HE3 0.00 0.14 -0.12 -0.04 2.99 2.97 3ipiA1 LYS 40 H -0.06 0.47 -0.26 -0.55 8.42 8.01 3ipiA1 LYS 40 HA 0.02 -0.01 0.25 -0.75 4.32 3.81 3ipiA1 LYS 40 HB2 -0.03 0.17 0.16 -0.04 1.87 2.14 3ipiA1 LYS 40 HB3 -0.03 0.03 0.15 -0.04 1.79 1.90 3ipiA1 LYS 40 HG2 0.04 -0.03 0.07 -0.04 1.46 1.50 3ipiA1 LYS 40 HG3 0.03 -0.02 0.05 -0.04 1.46 1.48 3ipiA1 LYS 40 HD2 -0.00 -0.03 0.01 -0.04 1.69 1.63 3ipiA1 LYS 40 HD3 0.02 -0.03 0.01 -0.04 1.68 1.63 3ipiA1 LYS 40 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.94 3ipiA1 LYS 40 HE3 -0.01 0.16 -0.02 -0.04 2.99 3.08 3ipiA1 VAL 42 HA 0.04 -0.13 0.31 -0.75 4.13 3.60 3ipiA1 VAL 42 HB 0.00 0.10 0.08 -0.04 2.12 2.27 3ipiA1 VAL 42 HG13 0.03 -0.02 -0.11 -0.04 0.97 0.82 3ipiA1 VAL 42 HG23 0.03 0.05 0.04 -0.04 0.95 1.03 3ipiA1 GLU 43 H 0.03 0.76 -0.62 -0.55 8.60 8.23 3ipiA1 GLU 43 HA 0.05 -0.04 0.39 -0.75 4.29 3.93 3ipiA1 GLU 43 HB2 0.07 0.15 0.13 -0.04 2.09 2.40 3ipiA1 GLU 43 HB3 0.06 -0.10 0.02 -0.04 1.99 1.93 3ipiA1 GLU 43 HG2 0.01 -0.10 0.00 -0.04 2.34 2.22 3ipiA1 GLU 43 HG3 0.02 0.22 0.03 -0.04 2.34 2.57 3ipiA1 HIS 44 H 0.23 0.49 0.25 -0.55 8.41 8.84 3ipiA1 HIS 44 HA 0.15 0.06 0.43 -0.75 4.63 4.51 3ipiA1 HIS 44 HB2 0.22 0.07 0.09 -0.04 3.26 3.60 3ipiA1 HIS 44 HB3 0.43 -0.03 0.01 -0.04 3.20 3.57 3ipiA1 HIS 44 HD2 -0.06 -0.03 -0.21 -0.04 6.97 6.63 3ipiA1 HIS 44 HE1 -0.07 -0.01 -0.03 -0.04 7.75 7.60 3ipiA1 VAL 45 H 0.25 0.17 -0.15 -0.55 8.24 7.96 3ipiA1 VAL 45 HA -0.01 0.05 0.33 -0.75 4.13 3.75 3ipiA1 VAL 45 HB 0.06 -0.03 0.06 -0.04 2.12 2.17 3ipiA1 VAL 45 HG13 0.34 -0.01 -0.01 -0.04 0.97 1.25 3ipiA1 VAL 45 HG23 0.06 0.03 -0.00 -0.04 0.95 1.00 3ipiA1 CYS 46 H 0.06 0.48 -0.34 -0.55 8.50 8.15 3ipiA1 CYS 46 HA 0.02 0.02 0.58 -0.75 4.58 4.44 3ipiA1 CYS 46 HB2 0.03 0.13 0.07 -0.04 2.97 3.16 3ipiA1 CYS 46 HB3 0.00 -0.10 0.04 -0.04 2.97 2.86 3ipiA1 HIS 47 H 0.09 0.44 -0.27 -0.55 8.41 8.12 3ipiA1 HIS 47 HA -0.01 -0.01 0.61 -0.75 4.63 4.47 3ipiA1 HIS 47 HB2 0.00 0.08 0.16 -0.04 3.26 3.46 3ipiA1 HIS 47 HB3 -0.05 0.08 0.26 -0.04 3.20 3.45 3ipiA1 HIS 47 HD2 0.00 -0.05 -0.02 -0.04 6.97 6.85 3ipiA1 HIS 47 HE1 0.02 -0.04 0.00 -0.04 7.75 7.70 3ipiA1 SER 48 H 0.03 0.33 -0.51 -0.55 8.46 7.76 3ipiA1 SER 48 HA -0.13 0.23 0.82 -0.75 4.49 4.66 3ipiA1 SER 48 HB2 0.00 -0.08 0.04 -0.04 3.95 3.87 3ipiA1 SER 48 HB3 -0.03 -0.05 0.10 -0.04 3.93 3.92 3ipiA1 GLY 49 H 0.08 0.14 -0.01 -0.55 8.43 8.10 3ipiA1 GLY 49 HA2 0.08 0.01 0.30 -0.51 4.01 3.89 3ipiA1 GLY 49 HA3 0.03 0.13 0.52 -0.51 4.01 4.18 3ipiA1 GLY 50 H 0.05 -0.01 -0.27 -0.55 8.43 7.65 3ipiA1 GLY 50 HA2 0.07 0.12 0.36 -0.51 4.01 4.06 3ipiA1 GLY 50 HA3 0.07 -0.01 0.29 -0.51 4.01 3.84 3ipiA1 LYS 51 H 0.08 0.11 0.13 -0.55 8.42 8.20 3ipiA1 LYS 51 HA 0.18 0.27 0.76 -0.75 4.32 4.77 3ipiA1 LYS 51 HB2 0.12 -0.03 0.05 -0.04 1.87 1.97 3ipiA1 LYS 51 HB3 0.01 -0.04 0.11 -0.04 1.79 1.83 3ipiA1 LYS 51 HG2 0.13 0.05 -0.04 -0.04 1.46 1.56 3ipiA1 LYS 51 HG3 0.30 0.02 0.00 -0.04 1.46 1.75 3ipiA1 LYS 51 HD2 -0.17 -0.17 -0.00 -0.04 1.69 1.31 3ipiA1 LYS 51 HD3 -0.01 0.15 -0.16 -0.04 1.68 1.62 3ipiA1 LYS 51 HE2 0.06 0.16 -0.04 -0.04 2.99 3.13 3ipiA1 LYS 51 HE3 0.10 -0.02 -0.01 -0.04 2.99 3.02 3ipiA1 ARG 52 H 0.05 0.10 -0.23 -0.55 8.46 7.83 3ipiA1 ARG 52 HA -0.04 0.06 0.25 -0.75 4.34 3.86 3ipiA1 ARG 52 HB2 -0.04 0.12 -0.03 -0.04 1.90 1.91 3ipiA1 ARG 52 HB3 -0.09 -0.03 0.09 -0.04 1.80 1.72 3ipiA1 ARG 52 HG2 0.00 0.02 -0.39 -0.04 1.67 1.26 3ipiA1 ARG 52 HG3 -0.35 0.02 -0.15 -0.04 1.67 1.15 3ipiA1 ARG 52 HD2 -0.09 -0.01 -0.04 -0.04 3.22 3.05 3ipiA1 ARG 52 HD3 -0.02 -0.03 -0.03 -0.04 3.22 3.09 3ipiA1 ILE 53 H -0.03 0.04 -0.24 -0.55 8.25 7.48 3ipiA1 ILE 53 HA 0.04 0.11 0.25 -0.75 4.18 3.83 3ipiA1 ILE 53 HB -0.11 -0.01 0.05 -0.04 1.89 1.78 3ipiA1 ILE 53 HG12 0.05 -0.17 -0.05 -0.04 1.49 1.28 3ipiA1 ILE 53 HG13 0.06 0.11 -0.01 -0.04 1.21 1.32 3ipiA1 ILE 53 HG23 0.11 0.02 -0.17 -0.04 0.93 0.85 3ipiA1 ILE 53 HD13 0.15 0.03 -0.06 -0.04 0.88 0.96 3ipiA1 ARG 54 H -0.25 0.11 -0.13 -0.55 8.46 7.63 3ipiA1 ARG 54 HA -0.24 0.05 0.37 -0.75 4.34 3.76 3ipiA1 ARG 54 HB2 -0.29 0.06 -0.03 -0.04 1.90 1.60 3ipiA1 ARG 54 HB3 -0.30 0.07 -0.09 -0.04 1.80 1.44 3ipiA1 ARG 54 HG2 -1.16 -0.00 -0.07 -0.04 1.67 0.40 3ipiA1 ARG 54 HG3 -0.71 -0.13 -0.01 -0.04 1.67 0.78 3ipiA1 ARG 54 HD2 -0.61 0.03 -0.08 -0.04 3.22 2.52 3ipiA1 ARG 54 HD3 -0.48 0.08 -0.11 -0.04 3.22 2.68 3ipiA1 PRO 55 HA -0.07 0.08 0.52 -0.51 4.44 4.47 3ipiA1 PRO 55 HB2 -0.07 -0.03 -0.08 -0.04 2.28 2.06 3ipiA1 PRO 55 HB3 -0.08 0.31 0.02 -0.04 2.02 2.23 3ipiA1 PRO 55 HG2 -0.07 0.19 0.02 -0.04 2.03 2.13 3ipiA1 PRO 55 HG3 -0.08 0.05 -0.02 -0.04 2.03 1.94 3ipiA1 PRO 55 HD2 -0.12 -0.16 -0.30 -0.04 3.68 3.06 3ipiA1 PRO 55 HD3 -0.12 0.20 -0.05 -0.04 3.65 3.64 3ipiA1 ILE 56 H -0.02 0.53 -0.29 -0.55 8.25 7.92 3ipiA1 ILE 56 HA 0.02 -0.03 0.40 -0.75 4.18 3.82 3ipiA1 ILE 56 HB 0.10 0.18 0.12 -0.04 1.89 2.24 3ipiA1 ILE 56 HG12 0.11 -0.15 -0.23 -0.04 1.49 1.18 3ipiA1 ILE 56 HG13 0.02 0.09 0.01 -0.04 1.21 1.29 3ipiA1 ILE 56 HG23 0.30 -0.04 -0.16 -0.04 0.93 0.98 3ipiA1 ILE 56 HD13 0.19 0.02 -0.07 -0.04 0.88 0.99 3ipiA1 ILE 57 H 0.03 0.67 -0.09 -0.55 8.25 8.31 3ipiA1 ILE 57 HA 0.10 -0.04 0.35 -0.75 4.18 3.83 3ipiA1 ILE 57 HB 0.03 0.17 0.13 -0.04 1.89 2.19 3ipiA1 ILE 57 HG12 0.24 -0.07 0.00 -0.04 1.49 1.62 3ipiA1 ILE 57 HG13 0.14 0.16 0.06 -0.04 1.21 1.53 3ipiA1 ILE 57 HG23 0.19 -0.01 -0.20 -0.04 0.93 0.87 3ipiA1 ILE 57 HD13 0.21 -0.02 -0.10 -0.04 0.88 0.93 3ipiA1 LEU 58 H -0.03 0.42 -0.33 -0.55 8.37 7.88 3ipiA1 LEU 58 HA -0.07 0.15 0.43 -0.75 4.35 4.11 3ipiA1 LEU 58 HB2 -0.06 0.05 0.16 -0.04 1.64 1.75 3ipiA1 LEU 58 HB3 -0.05 0.08 0.16 -0.04 1.64 1.78 3ipiA1 LEU 58 HG -0.08 -0.03 0.06 -0.04 1.64 1.55 3ipiA1 LEU 58 HD13 -0.09 -0.02 -0.18 -0.04 0.93 0.61 3ipiA1 LEU 58 HD23 -0.08 -0.03 -0.22 -0.04 0.89 0.52 3ipiA1 LEU 59 H -0.04 0.52 -0.09 -0.55 8.37 8.21 3ipiA1 LEU 59 HA 0.00 0.03 0.48 -0.75 4.35 4.10 3ipiA1 LEU 59 HB2 -0.15 0.06 0.12 -0.04 1.64 1.64 3ipiA1 LEU 59 HB3 -0.33 -0.12 0.01 -0.04 1.64 1.15 3ipiA1 LEU 59 HG -0.03 0.31 0.07 -0.04 1.64 1.95 3ipiA1 LEU 59 HD13 -0.01 -0.03 -0.02 -0.04 0.93 0.82 3ipiA1 LEU 59 HD23 0.13 -0.01 -0.12 -0.04 0.89 0.85 3ipiA1 LEU 60 H -0.06 0.74 -0.11 -0.55 8.37 8.40 3ipiA1 LEU 60 HA -0.10 -0.08 0.38 -0.75 4.35 3.80 3ipiA1 LEU 60 HB2 -0.02 0.15 0.11 -0.04 1.64 1.85 3ipiA1 LEU 60 HB3 -0.06 -0.02 -0.01 -0.04 1.64 1.50 3ipiA1 LEU 60 HG -0.00 0.13 0.01 -0.04 1.64 1.74 3ipiA1 LEU 60 HD13 0.11 -0.01 -0.16 -0.04 0.93 0.84 3ipiA1 LEU 60 HD23 -0.18 -0.04 0.02 -0.04 0.89 0.65 3ipiA1 VAL 61 H -0.14 0.63 -0.21 -0.55 8.24 7.97 3ipiA1 VAL 61 HA -0.43 -0.02 0.42 -0.75 4.13 3.36 3ipiA1 VAL 61 HB -0.32 0.12 0.14 -0.04 2.12 2.03 3ipiA1 VAL 61 HG13 -1.37 0.05 -0.15 -0.04 0.97 -0.54 3ipiA1 VAL 61 HG23 -0.25 0.04 0.05 -0.04 0.95 0.75 3ipiA1 SER 62 H -0.13 0.46 -0.17 -0.55 8.46 8.07 3ipiA1 SER 62 HA -0.11 0.12 0.39 -0.75 4.49 4.14 3ipiA1 SER 62 HB2 -0.03 0.06 0.16 -0.04 3.95 4.11 3ipiA1 SER 62 HB3 0.04 0.03 0.23 -0.04 3.93 4.20 3ipiA1 GLU 63 H -0.02 0.46 -0.30 -0.55 8.60 8.19 3ipiA1 GLU 63 HA 0.05 -0.04 0.34 -0.75 4.29 3.88 3ipiA1 GLU 63 HB2 -0.02 0.19 0.11 -0.04 2.09 2.32 3ipiA1 GLU 63 HB3 0.03 -0.10 -0.10 -0.04 1.99 1.78 3ipiA1 GLU 63 HG2 0.36 -0.11 -0.30 -0.04 2.34 2.24 3ipiA1 GLU 63 HG3 0.11 0.33 -0.10 -0.04 2.34 2.64 3ipiA1 ILE 64 H -0.10 0.54 -0.12 -0.55 8.25 8.02 3ipiA1 ILE 64 HA -0.01 -0.06 0.40 -0.75 4.18 3.76 3ipiA1 ILE 64 HB -0.17 0.16 0.15 -0.04 1.89 1.99 3ipiA1 ILE 64 HG12 -0.10 0.42 0.07 -0.04 1.49 1.84 3ipiA1 ILE 64 HG13 -0.07 -0.03 -0.07 -0.04 1.21 1.00 3ipiA1 ILE 64 HG23 0.10 0.01 -0.07 -0.04 0.93 0.93 3ipiA1 ILE 64 HD13 0.01 -0.02 -0.17 -0.04 0.88 0.66 3ipiA1 CYS 65 H -0.12 0.51 -0.16 -0.55 8.50 8.19 3ipiA1 CYS 65 HA 0.02 0.01 0.57 -0.75 4.58 4.42 3ipiA1 CYS 65 HB2 -0.08 0.10 0.16 -0.04 2.97 3.11 3ipiA1 CYS 65 HB3 -0.02 0.01 0.03 -0.04 2.97 2.96 3ipiA1 SER 66 H -0.02 0.29 0.02 -0.55 8.46 8.21 3ipiA1 SER 66 HA 0.00 0.21 1.06 -0.75 4.49 5.01 3ipiA1 SER 66 HB2 0.00 -0.11 0.13 -0.04 3.95 3.93 3ipiA1 SER 66 HB3 0.00 0.29 0.02 -0.04 3.93 4.21 3ipiA1 GLY 67 H 0.00 0.58 0.24 -0.55 8.43 8.71 3ipiA1 GLY 67 HA2 0.00 0.03 0.42 -0.51 4.01 3.95 3ipiA1 GLY 67 HA3 -0.01 0.07 0.62 -0.51 4.01 4.19 3ipiA1 SER 68 H 0.01 0.26 -0.22 -0.55 8.46 7.95 3ipiA1 SER 68 HA -0.10 0.11 0.72 -0.75 4.49 4.46 3ipiA1 SER 68 HB2 -0.07 0.12 -0.12 -0.04 3.95 3.84 3ipiA1 SER 68 HB3 -0.04 0.11 -0.11 -0.04 3.93 3.86 3ipiA1 TYR 69 H -0.41 -0.01 0.17 -0.55 8.29 7.49 3ipiA1 TYR 69 HA 0.02 0.24 0.60 -0.75 4.56 4.67 3ipiA1 TYR 69 HB2 0.06 -0.02 0.14 -0.04 3.06 3.20 3ipiA1 TYR 69 HB3 -0.00 0.19 -0.16 -0.04 2.98 2.96 3ipiA1 TYR 69 HD2 0.09 0.02 -0.24 -0.04 7.15 6.97 3ipiA1 TYR 69 HE2 -0.23 0.02 -0.09 -0.04 6.85 6.51 3ipiA1 SER 70 H -0.25 0.03 0.15 -0.55 8.46 7.83 3ipiA1 SER 70 HA -0.05 0.09 0.39 -0.75 4.49 4.17 3ipiA1 SER 70 HB2 -0.05 0.08 0.05 -0.04 3.95 3.99 3ipiA1 SER 70 HB3 -0.24 0.01 0.16 -0.04 3.93 3.82 3ipiA1 ARG 71 H 0.05 0.11 -0.15 -0.55 8.46 7.91 3ipiA1 ARG 71 HA 0.10 0.08 0.39 -0.75 4.34 4.16 3ipiA1 ARG 71 HB2 0.09 0.13 -0.04 -0.04 1.90 2.05 3ipiA1 ARG 71 HB3 0.08 0.05 0.11 -0.04 1.80 2.00 3ipiA1 ARG 71 HG2 0.02 0.02 0.03 -0.04 1.67 1.69 3ipiA1 ARG 71 HG3 0.02 -0.17 0.05 -0.04 1.67 1.53 3ipiA1 ARG 71 HD2 0.02 0.04 0.02 -0.04 3.22 3.26 3ipiA1 ARG 71 HD3 0.00 -0.02 0.00 -0.04 3.22 3.16 3ipiA1 SER 72 H 0.19 0.36 -0.62 -0.55 8.46 7.85 3ipiA1 SER 72 HA 0.14 0.18 0.72 -0.75 4.49 4.78 3ipiA1 SER 72 HB2 0.15 0.09 0.04 -0.04 3.95 4.18 3ipiA1 SER 72 HB3 0.00 -0.03 0.07 -0.04 3.93 3.93 3ipiA1 LEU 73 H 0.21 0.40 -0.15 -0.55 8.37 8.29 3ipiA1 LEU 73 HA -0.02 0.03 0.33 -0.75 4.35 3.94 3ipiA1 LEU 73 HB2 -0.22 0.05 0.13 -0.04 1.64 1.57 3ipiA1 LEU 73 HB3 0.02 0.02 0.13 -0.04 1.64 1.76 3ipiA1 LEU 73 HG -0.11 0.00 -0.28 -0.04 1.64 1.21 3ipiA1 LEU 73 HD13 -0.58 -0.02 -0.03 -0.04 0.93 0.26 3ipiA1 LEU 73 HD23 -0.40 -0.00 -0.00 -0.04 0.89 0.45 3ipiA1 ASN 74 H 0.16 0.20 -0.11 -0.55 8.53 8.24 3ipiA1 ASN 74 HA 0.25 0.04 0.41 -0.75 4.76 4.70 3ipiA1 ASN 74 HB2 0.25 0.04 0.09 -0.04 2.88 3.22 3ipiA1 ASN 74 HB3 0.21 0.21 0.12 -0.04 2.79 3.28 3ipiA1 ASN 74 HD21 -0.13 -0.03 0.02 -0.04 7.03 6.84 3ipiA1 ASN 74 HD22 -0.11 0.07 0.04 -0.04 7.74 7.71 3ipiA1 ALA 75 H -0.01 0.16 -0.37 -0.55 8.40 7.63 3ipiA1 ALA 75 HA -0.26 0.10 0.43 -0.75 4.34 3.86 3ipiA1 ALA 75 HB3 -0.78 0.03 0.05 -0.04 1.41 0.67 3ipiA1 ALA 76 H -0.06 0.48 -0.10 -0.55 8.40 8.17 3ipiA1 ALA 76 HA -0.07 0.01 0.41 -0.75 4.34 3.93 3ipiA1 ALA 76 HB3 -0.05 0.00 0.12 -0.04 1.41 1.43 3ipiA1 LEU 77 H -0.03 0.56 -0.11 -0.55 8.37 8.24 3ipiA1 LEU 77 HA -0.11 -0.02 0.39 -0.75 4.35 3.86 3ipiA1 LEU 77 HB2 0.01 0.08 0.09 -0.04 1.64 1.79 3ipiA1 LEU 77 HB3 -0.28 -0.00 -0.05 -0.04 1.64 1.26 3ipiA1 LEU 77 HG -0.06 0.13 -0.00 -0.04 1.64 1.67 3ipiA1 LEU 77 HD13 0.07 -0.02 -0.10 -0.04 0.93 0.83 3ipiA1 LEU 77 HD23 -0.12 -0.02 -0.08 -0.04 0.89 0.62 3ipiA1 ALA 78 H -0.04 0.50 -0.28 -0.55 8.40 8.04 3ipiA1 ALA 78 HA -0.06 -0.03 0.39 -0.75 4.34 3.88 3ipiA1 ALA 78 HB3 -0.25 0.03 0.09 -0.04 1.41 1.24 3ipiA1 VAL 79 H 0.01 0.43 -0.23 -0.55 8.24 7.90 3ipiA1 VAL 79 HA 0.24 0.04 0.39 -0.75 4.13 4.06 3ipiA1 VAL 79 HB -0.02 0.07 0.09 -0.04 2.12 2.22 3ipiA1 VAL 79 HG13 -0.08 -0.03 -0.19 -0.04 0.97 0.63 3ipiA1 VAL 79 HG23 0.10 0.01 -0.02 -0.04 0.95 0.99 3ipiA1 GLU 80 H -0.03 0.38 -0.30 -0.55 8.60 8.10 3ipiA1 GLU 80 HA -0.01 -0.02 0.25 -0.75 4.29 3.76 3ipiA1 GLU 80 HB2 -0.07 -0.06 0.06 -0.04 2.09 1.99 3ipiA1 GLU 80 HB3 -0.07 0.15 0.15 -0.04 1.99 2.18 3ipiA1 GLU 80 HG2 -0.05 -0.02 0.03 -0.04 2.34 2.26 3ipiA1 GLU 80 HG3 -0.01 0.00 0.10 -0.04 2.34 2.39 3ipiA1 HIS 83 HA -0.08 -0.04 0.35 -0.75 4.63 4.11 3ipiA1 HIS 83 HB2 -0.11 0.02 -0.14 -0.04 3.26 2.99 3ipiA1 HIS 83 HB3 -0.08 0.09 -0.77 -0.04 3.20 2.40 3ipiA1 HIS 83 HD2 -0.05 -0.01 -0.11 -0.04 6.97 6.76 3ipiA1 HIS 83 HE1 0.03 0.04 -0.02 -0.04 7.75 7.76 3ipiA1 SER 84 H -0.02 0.84 1.02 -0.55 8.46 9.75 3ipiA1 SER 84 HA -0.20 0.01 0.51 -0.75 4.49 4.06 3ipiA1 SER 84 HB2 -0.04 0.04 0.11 -0.04 3.95 4.01 3ipiA1 SER 84 HB3 -0.03 -0.07 0.02 -0.04 3.93 3.81 3ipiA1 ALA 85 H -0.10 0.28 -0.22 -0.55 8.40 7.82 3ipiA1 ALA 85 HA -0.16 0.01 0.45 -0.75 4.34 3.88 3ipiA1 ALA 85 HB3 -0.17 0.03 0.05 -0.04 1.41 1.27 3ipiA1 SER 86 H -0.14 0.23 -0.32 -0.55 8.46 7.68 3ipiA1 SER 86 HA -0.06 0.02 0.41 -0.75 4.49 4.11 3ipiA1 SER 86 HB2 -0.04 0.00 0.08 -0.04 3.95 3.96 3ipiA1 SER 86 HB3 -0.07 0.03 0.12 -0.04 3.93 3.97 3ipiA1 LEU 87 H -0.21 0.50 -0.12 -0.55 8.37 7.99 3ipiA1 LEU 87 HA -0.07 0.04 0.46 -0.75 4.35 4.03 3ipiA1 LEU 87 HB2 -0.16 0.11 0.19 -0.04 1.64 1.74 3ipiA1 LEU 87 HB3 -0.08 -0.05 0.01 -0.04 1.64 1.48 3ipiA1 LEU 87 HG -0.75 0.21 0.04 -0.04 1.64 1.11 3ipiA1 LEU 87 HD13 -0.11 -0.02 -0.00 -0.04 0.93 0.75 3ipiA1 LEU 87 HD23 -0.05 -0.02 0.00 -0.04 0.89 0.79 3ipiA1 ILE 88 H -0.05 0.56 -0.10 -0.55 8.25 8.12 3ipiA1 ILE 88 HA 0.09 0.01 0.46 -0.75 4.18 3.99 3ipiA1 ILE 88 HB -0.01 0.10 0.20 -0.04 1.89 2.14 3ipiA1 ILE 88 HG12 0.23 -0.08 0.02 -0.04 1.49 1.63 3ipiA1 ILE 88 HG13 0.04 0.26 0.13 -0.04 1.21 1.59 3ipiA1 ILE 88 HG23 0.23 -0.03 -0.04 -0.04 0.93 1.04 3ipiA1 ILE 88 HD13 0.07 -0.03 -0.09 -0.04 0.88 0.78 3ipiA1 HIS 89 H 0.04 0.64 -0.02 -0.55 8.41 8.52 3ipiA1 HIS 89 HA 0.02 -0.02 0.40 -0.75 4.63 4.28 3ipiA1 HIS 89 HB2 -0.01 0.14 0.17 -0.04 3.26 3.52 3ipiA1 HIS 89 HB3 -0.00 -0.02 -0.01 -0.04 3.20 3.12 3ipiA1 HIS 89 HD2 0.03 -0.03 -0.16 -0.04 6.97 6.76 3ipiA1 HIS 89 HE1 0.01 -0.03 -0.04 -0.04 7.75 7.65 3ipiA1 ASP 90 H 0.06 0.64 -0.19 -0.55 8.40 8.36 3ipiA1 ASP 90 HA 0.03 0.00 0.46 -0.75 4.63 4.37 3ipiA1 ASP 90 HB2 0.01 0.11 0.17 -0.04 2.71 2.95 3ipiA1 ASP 90 HB3 0.01 -0.05 0.03 -0.04 2.70 2.64 3ipiA1 ASP 91 H 0.04 0.48 -0.29 -0.55 8.40 8.07 3ipiA1 ASP 91 HA 0.00 0.03 0.45 -0.75 4.63 4.36 3ipiA1 ASP 91 HB2 0.03 0.14 0.20 -0.04 2.71 3.04 3ipiA1 ASP 91 HB3 -0.01 -0.09 0.02 -0.04 2.70 2.58 3ipiA1 LEU 92 H 0.06 0.49 -0.18 -0.55 8.37 8.20 3ipiA1 LEU 92 HA 0.02 -0.01 0.37 -0.75 4.35 3.98 3ipiA1 LEU 92 HB2 0.06 -0.04 0.05 -0.04 1.64 1.67 3ipiA1 LEU 92 HB3 0.02 0.20 0.16 -0.04 1.64 1.97 3ipiA1 LEU 92 HG -0.03 0.02 -0.26 -0.04 1.64 1.33 3ipiA1 LEU 92 HD13 0.01 -0.02 0.03 -0.04 0.93 0.90 3ipiA1 LEU 92 HD23 -0.07 -0.02 -0.04 -0.04 0.89 0.71 3ipiA1 LEU 93 H 0.01 0.58 -0.18 -0.55 8.37 8.24 3ipiA1 LEU 93 HA -0.01 -0.04 0.38 -0.75 4.35 3.93 3ipiA1 LEU 93 HB2 0.00 0.12 0.22 -0.04 1.64 1.95 3ipiA1 LEU 93 HB3 -0.00 -0.01 -0.02 -0.04 1.64 1.56 3ipiA1 LEU 93 HG -0.02 0.11 0.04 -0.04 1.64 1.73 3ipiA1 LEU 93 HD13 0.01 -0.01 -0.07 -0.04 0.93 0.82 3ipiA1 LEU 93 HD23 -0.02 -0.02 -0.03 -0.04 0.89 0.77 3ipiA1 ASP 94 H 0.00 0.70 0.02 -0.55 8.40 8.58 3ipiA1 ASP 94 HA -0.01 -0.00 0.40 -0.75 4.63 4.27 3ipiA1 ASP 94 HB2 -0.01 0.04 0.14 -0.04 2.71 2.85 3ipiA1 ASP 94 HB3 -0.01 -0.04 0.04 -0.04 2.70 2.65 3ipiA1 GLN 95 H -0.01 0.57 -0.21 -0.55 8.47 8.27 3ipiA1 GLN 95 HA -0.01 0.11 0.72 -0.75 4.36 4.43 3ipiA1 GLN 95 HB2 -0.01 0.15 0.09 -0.04 2.15 2.34 3ipiA1 GLN 95 HB3 -0.01 -0.00 -0.06 -0.04 2.02 1.90 3ipiA1 GLN 95 HG2 -0.02 -0.02 0.01 -0.04 2.40 2.33 3ipiA1 GLN 95 HG3 -0.02 -0.06 0.00 -0.04 2.39 2.27 3ipiA1 GLN 95 HE21 -0.05 -0.24 0.04 -0.04 6.97 6.67 3ipiA1 GLN 95 HE22 -0.02 0.06 -0.08 -0.04 7.69 7.61 3ipiA1 GLY 96 H -0.01 0.46 -0.05 -0.55 8.43 8.28 3ipiA1 GLY 96 HA2 -0.01 0.17 0.82 -0.51 4.01 4.48 3ipiA1 GLY 96 HA3 -0.01 -0.05 0.32 -0.51 4.01 3.76 3ipiA1 LEU 97 H -0.01 0.36 0.18 -0.55 8.37 8.35 3ipiA1 LEU 97 HA -0.01 0.20 1.01 -0.75 4.35 4.79 3ipiA1 LEU 97 HB2 -0.02 0.07 0.10 -0.04 1.64 1.75 3ipiA1 LEU 97 HB3 -0.02 -0.05 0.12 -0.04 1.64 1.64 3ipiA1 LEU 97 HG -0.02 0.13 -0.31 -0.04 1.64 1.40 3ipiA1 LEU 97 HD13 -0.04 -0.03 -0.11 -0.04 0.93 0.71 3ipiA1 LEU 97 HD23 -0.02 0.06 -0.07 -0.04 0.89 0.82 3ipiA1 VAL 98 H -0.01 0.11 0.12 -0.55 8.24 7.91 3ipiA1 VAL 98 HA -0.01 0.24 1.08 -0.75 4.13 4.68 3ipiA1 VAL 98 HB -0.01 0.01 0.04 -0.04 2.12 2.12 3ipiA1 VAL 98 HG13 -0.01 0.02 -0.10 -0.04 0.97 0.84 3ipiA1 VAL 98 HG23 -0.01 0.03 0.07 -0.04 0.95 1.00 3ipiA1 ARG 99 H -0.01 0.16 -0.07 -0.55 8.46 7.99 3ipiA1 ARG 99 HA -0.01 0.17 0.86 -0.75 4.34 4.60 3ipiA1 ARG 99 HB2 -0.01 -0.05 0.16 -0.04 1.90 1.96 3ipiA1 ARG 99 HB3 -0.01 0.05 0.04 -0.04 1.80 1.83 3ipiA1 ARG 99 HG2 -0.01 -0.07 0.07 -0.04 1.67 1.62 3ipiA1 ARG 99 HG3 -0.01 0.07 0.04 -0.04 1.67 1.73 3ipiA1 ARG 99 HD2 -0.01 -0.03 0.04 -0.04 3.22 3.18 3ipiA1 ARG 99 HD3 -0.01 -0.03 0.04 -0.04 3.22 3.18 3ipiA1 ARG 100 H -0.01 0.28 -0.42 -0.55 8.46 7.77 3ipiA1 ARG 100 HA -0.01 0.13 0.23 -0.75 4.34 3.94 3ipiA1 ARG 100 HB2 -0.01 -0.03 -0.03 -0.04 1.90 1.79 3ipiA1 ARG 100 HB3 -0.01 -0.00 -0.01 -0.04 1.80 1.74 3ipiA1 ARG 100 HG2 -0.01 0.04 -0.19 -0.04 1.67 1.47 3ipiA1 ARG 100 HG3 -0.01 0.02 -0.28 -0.04 1.67 1.36 3ipiA1 ARG 100 HD2 -0.01 0.12 -0.00 -0.04 3.22 3.29 3ipiA1 ARG 100 HD3 -0.01 -0.05 -0.02 -0.04 3.22 3.10 3ipiA1 ASN 101 H -0.01 0.05 -0.22 -0.55 8.53 7.81 3ipiA1 ASN 101 HA -0.01 0.13 0.60 -0.75 4.76 4.73 3ipiA1 ASN 101 HB2 -0.01 -0.00 -0.00 -0.04 2.88 2.83 3ipiA1 ASN 101 HB3 -0.00 -0.01 0.09 -0.04 2.79 2.82 3ipiA1 ASN 101 HD21 -0.00 -0.01 -0.01 -0.04 7.03 6.96 3ipiA1 ASN 101 HD22 -0.00 0.02 -0.00 -0.04 7.74 7.72 3ipiA1 LEU 102 H -0.01 0.31 -0.40 -0.55 8.37 7.73 3ipiA1 LEU 102 HA -0.01 0.11 0.77 -0.75 4.35 4.47 3ipiA1 LEU 102 HB2 -0.01 0.15 0.03 -0.04 1.64 1.77 3ipiA1 LEU 102 HB3 -0.01 0.01 0.11 -0.04 1.64 1.71 3ipiA1 LEU 102 HG -0.01 -0.13 -0.08 -0.04 1.64 1.38 3ipiA1 LEU 102 HD13 -0.01 0.00 0.01 -0.04 0.93 0.89 3ipiA1 LEU 102 HD23 -0.01 0.00 -0.18 -0.04 0.89 0.67 3ipiA1 PRO 103 HA -0.01 -0.04 0.42 -0.51 4.44 4.29 3ipiA1 PRO 103 HB2 -0.01 0.04 0.02 -0.04 2.28 2.29 3ipiA1 PRO 103 HB3 -0.01 -0.00 0.08 -0.04 2.02 2.05 3ipiA1 PRO 103 HG2 -0.01 0.00 0.08 -0.04 2.03 2.07 3ipiA1 PRO 103 HG3 -0.01 0.01 0.09 -0.04 2.03 2.08 3ipiA1 PRO 103 HD2 -0.01 0.09 0.18 -0.04 3.68 3.90 3ipiA1 PRO 103 HD3 -0.01 0.11 0.22 -0.04 3.65 3.93 3ipiA1 SER 104 H -0.01 -0.01 0.17 -0.55 8.46 8.07 3ipiA1 SER 104 HA -0.01 0.11 0.49 -0.75 4.49 4.33 3ipiA1 SER 104 HB2 -0.01 -0.09 0.12 -0.04 3.95 3.93 3ipiA1 SER 104 HB3 -0.01 0.07 0.07 -0.04 3.93 4.02 3ipiA1 ALA 105 H -0.01 0.25 0.28 -0.55 8.40 8.38 3ipiA1 ALA 105 HA -0.01 0.06 0.60 -0.75 4.34 4.23 3ipiA1 ALA 105 HB3 -0.02 0.05 0.19 -0.04 1.41 1.60 3ipiA1 PRO 106 HA -0.02 0.03 0.47 -0.51 4.44 4.41 3ipiA1 PRO 106 HB2 -0.03 -0.01 -0.04 -0.04 2.28 2.16 3ipiA1 PRO 106 HB3 -0.02 0.00 0.08 -0.04 2.02 2.05 3ipiA1 PRO 106 HG2 -0.03 0.02 0.07 -0.04 2.03 2.05 3ipiA1 PRO 106 HG3 -0.02 0.01 0.07 -0.04 2.03 2.04 3ipiA1 PRO 106 HD2 -0.02 0.09 0.24 -0.04 3.68 3.95 3ipiA1 PRO 106 HD3 -0.02 0.14 0.20 -0.04 3.65 3.93 3ipiA1 GLU 107 H -0.03 0.19 0.12 -0.55 8.60 8.33 3ipiA1 GLU 107 HA -0.06 0.11 0.77 -0.75 4.29 4.36 3ipiA1 GLU 107 HB2 -0.01 -0.04 0.00 -0.04 2.09 2.00 3ipiA1 GLU 107 HB3 -0.02 0.00 -0.04 -0.04 1.99 1.89 3ipiA1 GLU 107 HG2 -0.02 0.05 -0.17 -0.04 2.34 2.16 3ipiA1 GLU 107 HG3 -0.02 0.17 -0.59 -0.04 2.34 1.87 3ipiA1 LYS 108 H -0.19 0.15 0.08 -0.55 8.42 7.91 3ipiA1 LYS 108 HA -0.17 0.05 0.38 -0.75 4.32 3.83 3ipiA1 LYS 108 HB2 -0.65 -0.04 0.11 -0.04 1.87 1.26 3ipiA1 LYS 108 HB3 -0.74 0.01 -0.04 -0.04 1.79 0.98 3ipiA1 LYS 108 HG2 -0.18 0.04 -0.01 -0.04 1.46 1.27 3ipiA1 LYS 108 HG3 -0.20 0.00 0.01 -0.04 1.46 1.23 3ipiA1 LYS 108 HD2 -0.08 0.03 -0.04 -0.04 1.69 1.57 3ipiA1 LYS 108 HD3 -0.13 -0.09 -0.07 -0.04 1.68 1.35 3ipiA1 LYS 108 HE2 -0.21 -0.07 0.09 -0.04 2.99 2.75 3ipiA1 LYS 108 HE3 -0.11 0.03 0.01 -0.04 2.99 2.88 3ipiA1 PHE 109 H -0.25 0.07 -0.09 -0.55 8.34 7.52 3ipiA1 PHE 109 HA -0.05 0.16 0.77 -0.75 4.62 4.75 3ipiA1 PHE 109 HB2 -0.00 0.02 -0.07 -0.04 3.15 3.05 3ipiA1 PHE 109 HB3 -0.02 -0.10 -0.02 -0.04 3.06 2.89 3ipiA1 PHE 109 HD2 -0.04 0.04 -0.15 -0.04 7.28 7.09 3ipiA1 PHE 109 HE2 -0.06 0.03 -0.10 -0.04 7.38 7.22 3ipiA1 PHE 109 HZ 0.23 -0.06 -0.14 -0.04 7.32 7.31 3ipiA1 GLY 110 H 0.11 0.05 0.11 -0.55 8.43 8.15 3ipiA1 GLY 110 HA2 0.04 0.25 0.45 -0.51 4.01 4.25 3ipiA1 GLY 110 HA3 0.04 -0.04 0.34 -0.51 4.01 3.84 3ipiA1 PRO 111 HA 0.04 0.14 0.41 -0.51 4.44 4.52 3ipiA1 PRO 111 HB2 0.01 -0.05 0.09 -0.04 2.28 2.28 3ipiA1 PRO 111 HB3 0.01 0.13 0.06 -0.04 2.02 2.18 3ipiA1 PRO 111 HG2 0.01 0.08 0.09 -0.04 2.03 2.17 3ipiA1 PRO 111 HG3 0.01 0.16 0.07 -0.04 2.03 2.22 3ipiA1 PRO 111 HD2 0.01 0.03 0.22 -0.04 3.68 3.90 3ipiA1 PRO 111 HD3 0.02 0.22 0.22 -0.04 3.65 4.06 3ipiA1 SER 112 H 0.02 0.15 -0.11 -0.55 8.46 7.97 3ipiA1 SER 112 HA 0.01 0.11 0.39 -0.75 4.49 4.25 3ipiA1 SER 112 HB2 0.00 0.03 0.01 -0.04 3.95 3.95 3ipiA1 SER 112 HB3 0.00 0.06 0.08 -0.04 3.93 4.03 3ipiA1 GLY 113 H 0.02 0.05 -0.37 -0.55 8.43 7.58 3ipiA1 GLY 113 HA2 -0.04 0.03 0.33 -0.51 4.01 3.82 3ipiA1 GLY 113 HA3 -0.02 0.03 0.23 -0.51 4.01 3.74 3ipiA1 ALA 114 H 0.10 0.57 -0.25 -0.55 8.40 8.27 3ipiA1 ALA 114 HA 0.18 0.02 0.34 -0.75 4.34 4.13 3ipiA1 ALA 114 HB3 0.18 0.05 0.00 -0.04 1.41 1.61 3ipiA1 LEU 115 H 0.06 0.50 -0.17 -0.55 8.37 8.21 3ipiA1 LEU 115 HA 0.08 0.05 0.41 -0.75 4.35 4.13 3ipiA1 LEU 115 HB2 -0.04 0.06 0.10 -0.04 1.64 1.72 3ipiA1 LEU 115 HB3 0.01 0.05 0.16 -0.04 1.64 1.83 3ipiA1 LEU 115 HG 0.01 -0.04 -0.23 -0.04 1.64 1.34 3ipiA1 LEU 115 HD13 -0.25 0.00 0.02 -0.04 0.93 0.66 3ipiA1 LEU 115 HD23 -0.03 -0.00 -0.02 -0.04 0.89 0.79 3ipiA1 LEU 116 H 0.04 0.57 -0.07 -0.55 8.37 8.37 3ipiA1 LEU 116 HA 0.08 0.02 0.46 -0.75 4.35 4.15 3ipiA1 LEU 116 HB2 -0.00 0.08 0.11 -0.04 1.64 1.78 3ipiA1 LEU 116 HB3 0.01 -0.06 0.02 -0.04 1.64 1.58 3ipiA1 LEU 116 HG 0.02 0.08 0.08 -0.04 1.64 1.77 3ipiA1 LEU 116 HD13 -0.00 -0.02 -0.04 -0.04 0.93 0.82 3ipiA1 LEU 116 HD23 0.03 -0.01 -0.01 -0.04 0.89 0.86 3ipiA1 CYS 117 H 0.02 0.64 -0.15 -0.55 8.50 8.47 3ipiA1 CYS 117 HA 0.01 -0.00 0.47 -0.75 4.58 4.30 3ipiA1 CYS 117 HB2 -0.16 0.04 0.11 -0.04 2.97 2.92 3ipiA1 CYS 117 HB3 -0.03 0.06 0.11 -0.04 2.97 3.07 3ipiA1 GLY 118 H 0.10 0.52 -0.18 -0.55 8.43 8.32 3ipiA1 GLY 118 HA2 -0.16 -0.02 0.49 -0.51 4.01 3.82 3ipiA1 GLY 118 HA3 -0.47 0.13 0.36 -0.51 4.01 3.52 3ipiA1 ASP 119 H 0.14 0.50 -0.10 -0.55 8.40 8.39 3ipiA1 ASP 119 HA 0.05 0.03 0.43 -0.75 4.63 4.38 3ipiA1 ASP 119 HB2 0.10 0.07 0.17 -0.04 2.71 3.00 3ipiA1 ASP 119 HB3 0.07 -0.06 0.02 -0.04 2.70 2.69 3ipiA1 TYR 120 H 0.16 0.58 -0.22 -0.55 8.29 8.26 3ipiA1 TYR 120 HA 0.00 -0.03 0.44 -0.75 4.56 4.22 3ipiA1 TYR 120 HB2 -0.01 -0.03 0.13 -0.04 3.06 3.10 3ipiA1 TYR 120 HB3 -0.03 0.17 0.24 -0.04 2.98 3.32 3ipiA1 TYR 120 HD2 -0.02 0.04 -0.02 -0.04 7.15 7.10 3ipiA1 TYR 120 HE2 -0.02 0.02 -0.05 -0.04 6.85 6.76 3ipiA1 LEU 121 H 0.05 0.59 -0.11 -0.55 8.37 8.35 3ipiA1 LEU 121 HA -0.26 0.01 0.42 -0.75 4.35 3.76 3ipiA1 LEU 121 HB2 -0.06 0.09 0.18 -0.04 1.64 1.81 3ipiA1 LEU 121 HB3 -0.07 -0.04 -0.01 -0.04 1.64 1.48 3ipiA1 LEU 121 HG 0.14 0.13 0.07 -0.04 1.64 1.94 3ipiA1 LEU 121 HD13 -0.00 -0.02 -0.09 -0.04 0.93 0.77 3ipiA1 LEU 121 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.81 3ipiA1 ILE 122 H -0.07 0.54 -0.13 -0.55 8.25 8.04 3ipiA1 ILE 122 HA -0.02 0.08 0.44 -0.75 4.18 3.93 3ipiA1 ILE 122 HB -0.02 0.06 0.17 -0.04 1.89 2.06 3ipiA1 ILE 122 HG12 -0.11 0.21 0.09 -0.04 1.49 1.64 3ipiA1 ILE 122 HG13 -0.05 -0.02 -0.00 -0.04 1.21 1.09 3ipiA1 ILE 122 HG23 -0.00 -0.01 -0.09 -0.04 0.93 0.79 3ipiA1 ILE 122 HD13 -0.09 -0.01 -0.01 -0.04 0.88 0.74 3ipiA1 ALA 123 H -0.06 0.57 -0.09 -0.55 8.40 8.28 3ipiA1 ALA 123 HA -0.00 -0.01 0.40 -0.75 4.34 3.98 3ipiA1 ALA 123 HB3 -0.04 0.02 0.12 -0.04 1.41 1.47 3ipiA1 LYS 124 H -0.25 0.60 -0.18 -0.55 8.42 8.04 3ipiA1 LYS 124 HA -0.07 -0.04 0.45 -0.75 4.32 3.91 3ipiA1 LYS 124 HB2 -0.64 0.08 0.11 -0.04 1.87 1.38 3ipiA1 LYS 124 HB3 -0.30 0.14 0.12 -0.04 1.79 1.70 3ipiA1 LYS 124 HG2 -0.28 -0.02 -0.10 -0.04 1.46 1.02 3ipiA1 LYS 124 HG3 0.00 -0.06 0.04 -0.04 1.46 1.40 3ipiA1 LYS 124 HD2 -0.32 -0.03 -0.05 -0.04 1.69 1.26 3ipiA1 LYS 124 HD3 -0.23 0.02 -0.06 -0.04 1.68 1.37 3ipiA1 LYS 124 HE2 -0.19 -0.03 -0.04 -0.04 2.99 2.68 3ipiA1 LYS 124 HE3 0.16 -0.04 -0.03 -0.04 2.99 3.04 3ipiA1 SER 125 H -0.05 0.60 -0.20 -0.55 8.46 8.26 3ipiA1 SER 125 HA -0.02 -0.04 0.39 -0.75 4.49 4.07 3ipiA1 SER 125 HB2 0.28 -0.01 0.16 -0.04 3.95 4.34 3ipiA1 SER 125 HB3 0.06 0.10 0.20 -0.04 3.93 4.25 3ipiA1 ILE 126 H 0.06 0.40 -0.40 -0.55 8.25 7.76 3ipiA1 ILE 126 HA 0.04 0.00 0.40 -0.75 4.18 3.87 3ipiA1 ILE 126 HB 0.03 0.25 0.20 -0.04 1.89 2.33 3ipiA1 ILE 126 HG12 0.14 -0.05 -0.00 -0.04 1.49 1.54 3ipiA1 ILE 126 HG13 0.10 0.27 0.06 -0.04 1.21 1.60 3ipiA1 ILE 126 HG23 0.03 -0.04 -0.09 -0.04 0.93 0.80 3ipiA1 ILE 126 HD13 0.04 -0.03 -0.01 -0.04 0.88 0.84 3ipiA1 ALA 127 H 0.06 0.43 -0.07 -0.55 8.40 8.26 3ipiA1 ALA 127 HA -0.01 -0.01 0.43 -0.75 4.34 4.00 3ipiA1 ALA 127 HB3 0.06 0.02 0.12 -0.04 1.41 1.57 3ipiA1 PHE 128 H 0.30 0.50 -0.19 -0.55 8.34 8.39 3ipiA1 PHE 128 HA -0.03 0.03 0.52 -0.75 4.62 4.38 3ipiA1 PHE 128 HB2 -0.07 0.09 0.11 -0.04 3.15 3.24 3ipiA1 PHE 128 HB3 -0.04 0.08 0.04 -0.04 3.06 3.10 3ipiA1 PHE 128 HD2 -0.05 0.06 0.03 -0.04 7.28 7.29 3ipiA1 PHE 128 HE2 -0.04 -0.03 -0.03 -0.04 7.38 7.24 3ipiA1 PHE 128 HZ -0.02 0.00 -0.03 -0.04 7.32 7.23 3ipiA1 ILE 129 H -0.02 0.54 -0.16 -0.55 8.25 8.05 3ipiA1 ILE 129 HA 0.11 0.02 0.51 -0.75 4.18 4.07 3ipiA1 ILE 129 HB -0.66 0.14 0.10 -0.04 1.89 1.44 3ipiA1 ILE 129 HG12 -0.61 -0.01 -0.05 -0.04 1.49 0.78 3ipiA1 ILE 129 HG13 -0.12 -0.13 0.03 -0.04 1.21 0.96 3ipiA1 ILE 129 HG23 -0.17 0.01 -0.09 -0.04 0.93 0.64 3ipiA1 ILE 129 HD13 -0.45 -0.00 0.01 -0.04 0.88 0.39 3ipiA1 SER 130 H -0.02 0.31 -0.47 -0.55 8.46 7.74 3ipiA1 SER 130 HA -0.02 -0.05 0.22 -0.75 4.49 3.88 3ipiA1 SER 130 HB2 -0.05 -0.14 0.06 -0.04 3.95 3.79 3ipiA1 SER 130 HB3 -0.03 0.16 0.16 -0.04 3.93 4.17 3ipiA1 PRO 131 HA -0.15 0.14 0.81 -0.51 4.44 4.73 3ipiA1 PRO 131 HB2 -0.34 -0.02 0.09 -0.04 2.28 1.97 3ipiA1 PRO 131 HB3 -0.21 -0.01 0.05 -0.04 2.02 1.81 3ipiA1 PRO 131 HG2 -0.99 0.03 -0.07 -0.04 2.03 0.96 3ipiA1 PRO 131 HG3 -0.35 0.00 0.01 -0.04 2.03 1.65 3ipiA1 PRO 131 HD2 -0.10 0.23 -0.50 -0.04 3.68 3.27 3ipiA1 PRO 131 HD3 -0.16 0.13 -0.05 -0.04 3.65 3.53 3ipiA1 TYR 132 H -0.01 0.56 -0.16 -0.55 8.29 8.13 3ipiA1 TYR 132 HA -0.04 0.17 0.63 -0.75 4.56 4.57 3ipiA1 TYR 132 HB2 -0.07 0.12 0.09 -0.04 3.06 3.16 3ipiA1 TYR 132 HB3 -0.04 -0.10 0.15 -0.04 2.98 2.96 3ipiA1 TYR 132 HD2 -0.05 0.11 0.04 -0.04 7.15 7.22 3ipiA1 TYR 132 HE2 -0.02 0.15 -0.04 -0.04 6.85 6.90 3ipiA1 GLY 133 H -0.01 0.20 -0.34 -0.55 8.43 7.73 3ipiA1 GLY 133 HA2 -0.02 0.04 0.33 -0.51 4.01 3.85 3ipiA1 GLY 133 HA3 -0.02 0.15 0.64 -0.51 4.01 4.27 3ipiA1 GLU 134 H -0.03 0.16 0.14 -0.55 8.60 8.33 3ipiA1 GLU 134 HA -0.01 0.11 0.34 -0.75 4.29 3.97 3ipiA1 GLU 134 HB2 -0.02 0.04 0.14 -0.04 2.09 2.22 3ipiA1 GLU 134 HB3 -0.03 -0.03 0.14 -0.04 1.99 2.03 3ipiA1 GLU 134 HG2 -0.00 0.02 0.02 -0.04 2.34 2.34 3ipiA1 GLU 134 HG3 -0.01 0.03 0.00 -0.04 2.34 2.32 3ipiA1 LYS 135 H -0.10 0.12 -0.05 -0.55 8.42 7.84 3ipiA1 LYS 135 HA -0.07 0.08 0.39 -0.75 4.32 3.96 3ipiA1 LYS 135 HB2 -0.18 -0.01 0.10 -0.04 1.87 1.74 3ipiA1 LYS 135 HB3 -0.42 0.04 0.07 -0.04 1.79 1.44 3ipiA1 LYS 135 HG2 -0.47 -0.01 -0.04 -0.04 1.46 0.90 3ipiA1 LYS 135 HG3 -0.46 0.04 -0.22 -0.04 1.46 0.78 3ipiA1 LYS 135 HD2 -0.04 -0.01 0.07 -0.04 1.69 1.67 3ipiA1 LYS 135 HD3 -0.04 -0.01 0.01 -0.04 1.68 1.59 3ipiA1 LYS 135 HE2 0.14 -0.03 -0.03 -0.04 2.99 3.03 3ipiA1 LYS 135 HE3 0.12 0.02 -0.05 -0.04 2.99 3.04 3ipiA1 VAL 136 H -0.14 0.18 -0.22 -0.55 8.24 7.51 3ipiA1 VAL 136 HA -0.02 0.03 0.37 -0.75 4.13 3.76 3ipiA1 VAL 136 HB 0.02 0.17 -0.04 -0.04 2.12 2.22 3ipiA1 VAL 136 HG13 -0.04 0.01 -0.16 -0.04 0.97 0.73 3ipiA1 VAL 136 HG23 -0.02 -0.02 0.02 -0.04 0.95 0.90 3ipiA1 ILE 137 H 0.01 0.53 -0.20 -0.55 8.25 8.04 3ipiA1 ILE 137 HA 0.07 0.07 0.37 -0.75 4.18 3.93 3ipiA1 ILE 137 HB 0.02 -0.00 0.00 -0.04 1.89 1.87 3ipiA1 ILE 137 HG12 -0.00 0.04 -0.13 -0.04 1.49 1.36 3ipiA1 ILE 137 HG13 0.03 0.10 -0.06 -0.04 1.21 1.23 3ipiA1 ILE 137 HG23 0.05 -0.01 -0.10 -0.04 0.93 0.83 3ipiA1 ILE 137 HD13 0.00 -0.03 -0.14 -0.04 0.88 0.67 3ipiA1 GLN 138 H 0.02 0.60 -0.18 -0.55 8.47 8.37 3ipiA1 GLN 138 HA 0.05 0.03 0.43 -0.75 4.36 4.12 3ipiA1 GLN 138 HB2 0.02 0.01 0.11 -0.04 2.15 2.24 3ipiA1 GLN 138 HB3 0.02 0.06 0.14 -0.04 2.02 2.20 3ipiA1 GLN 138 HG2 0.04 0.00 -0.16 -0.04 2.40 2.24 3ipiA1 GLN 138 HG3 0.03 -0.02 0.03 -0.04 2.39 2.39 3ipiA1 GLN 138 HE21 0.02 -0.03 -0.03 -0.04 6.97 6.89 3ipiA1 GLN 138 HE22 0.02 0.01 -0.02 -0.04 7.69 7.66 3ipiA1 ASP 139 H 0.06 0.52 -0.16 -0.55 8.40 8.27 3ipiA1 ASP 139 HA 0.07 0.00 0.40 -0.75 4.63 4.35 3ipiA1 ASP 139 HB2 0.11 0.15 0.17 -0.04 2.71 3.09 3ipiA1 ASP 139 HB3 0.12 -0.04 -0.03 -0.04 2.70 2.70 3ipiA1 PHE 140 H 0.21 0.49 -0.21 -0.55 8.34 8.28 3ipiA1 PHE 140 HA -0.01 0.02 0.40 -0.75 4.62 4.27 3ipiA1 PHE 140 HB2 -0.00 0.06 0.10 -0.04 3.15 3.26 3ipiA1 PHE 140 HB3 0.00 0.10 0.13 -0.04 3.06 3.26 3ipiA1 PHE 140 HD2 -0.01 -0.02 -0.10 -0.04 7.28 7.10 3ipiA1 PHE 140 HE2 -0.03 -0.02 -0.23 -0.04 7.38 7.06 3ipiA1 PHE 140 HZ -0.04 0.17 -0.12 -0.04 7.32 7.30 3ipiA1 GLY 141 H 0.15 0.54 -0.14 -0.55 8.43 8.44 3ipiA1 GLY 141 HA2 -0.02 0.01 0.39 -0.51 4.01 3.88 3ipiA1 GLY 141 HA3 0.05 0.01 0.30 -0.51 4.01 3.86 3ipiA1 LYS 142 H 0.02 0.52 -0.16 -0.55 8.42 8.24 3ipiA1 LYS 142 HA -0.01 -0.00 0.40 -0.75 4.32 3.96 3ipiA1 LYS 142 HB2 0.03 0.07 0.14 -0.04 1.87 2.07 3ipiA1 LYS 142 HB3 0.02 -0.05 0.02 -0.04 1.79 1.74 3ipiA1 LYS 142 HG2 0.02 -0.06 0.02 -0.04 1.46 1.41 3ipiA1 LYS 142 HG3 0.03 0.22 0.07 -0.04 1.46 1.74 3ipiA1 LYS 142 HD2 0.05 -0.03 -0.08 -0.04 1.69 1.59 3ipiA1 LYS 142 HD3 0.05 -0.02 -0.02 -0.04 1.68 1.64 3ipiA1 LYS 142 HE2 0.03 -0.01 -0.03 -0.04 2.99 2.95 3ipiA1 LYS 142 HE3 0.03 -0.02 -0.06 -0.04 2.99 2.90 3ipiA1 ALA 143 H -0.07 0.41 -0.28 -0.55 8.40 7.92 3ipiA1 ALA 143 HA -0.10 -0.02 0.43 -0.75 4.34 3.90 3ipiA1 ALA 143 HB3 -0.13 -0.01 0.03 -0.04 1.41 1.26 3ipiA1 GLY 144 H -0.21 0.37 -0.22 -0.55 8.43 7.82 3ipiA1 GLY 144 HA2 -0.17 -0.00 0.28 -0.51 4.01 3.61 3ipiA1 GLY 144 HA3 -0.18 -0.03 0.26 -0.51 4.01 3.55 3ipiA1 ASP 146 HA -0.04 -0.19 0.20 -0.75 4.63 3.84 3ipiA1 ASP 146 HB2 -0.13 0.21 0.20 -0.04 2.71 2.94 3ipiA1 ASP 146 HB3 -0.19 -0.13 0.21 -0.04 2.70 2.55 3ipiA1 ALA 148 HA -0.00 -0.07 0.37 -0.75 4.34 3.88 3ipiA1 ALA 148 HB3 -0.01 -0.01 0.04 -0.04 1.41 1.40 3ipiA1 GLU 149 H -0.02 0.33 -0.70 -0.55 8.60 7.66 3ipiA1 GLU 149 HA -0.00 -0.02 0.40 -0.75 4.29 3.91 3ipiA1 GLU 149 HB2 -0.01 0.15 0.04 -0.04 2.09 2.23 3ipiA1 GLU 149 HB3 0.01 -0.09 0.03 -0.04 1.99 1.90 3ipiA1 GLU 149 HG2 0.00 -0.08 -0.03 -0.04 2.34 2.19 3ipiA1 GLU 149 HG3 -0.01 0.12 -0.06 -0.04 2.34 2.35 3ipiA1 GLY 150 H -0.03 0.82 0.37 -0.55 8.43 9.05 3ipiA1 GLY 150 HA2 -0.02 -0.02 0.45 -0.51 4.01 3.92 3ipiA1 GLY 150 HA3 -0.03 0.10 0.25 -0.51 4.01 3.82 3ipiA1 GLU 151 H -0.01 0.24 -0.25 -0.55 8.60 8.03 3ipiA1 GLU 151 HA -0.01 0.06 0.45 -0.75 4.29 4.04 3ipiA1 GLU 151 HB2 -0.00 0.02 0.08 -0.04 2.09 2.15 3ipiA1 GLU 151 HB3 -0.00 0.14 0.11 -0.04 1.99 2.19 3ipiA1 GLU 151 HG2 0.01 -0.02 -0.02 -0.04 2.34 2.27 3ipiA1 GLU 151 HG3 0.00 -0.01 -0.15 -0.04 2.34 2.14 3ipiA1 VAL 152 H -0.00 0.49 -0.16 -0.55 8.24 8.02 3ipiA1 VAL 152 HA -0.00 0.01 0.36 -0.75 4.13 3.75 3ipiA1 VAL 152 HB 0.00 0.13 0.17 -0.04 2.12 2.38 3ipiA1 VAL 152 HG13 0.00 -0.03 -0.10 -0.04 0.97 0.80 3ipiA1 VAL 152 HG23 -0.00 0.08 0.03 -0.04 0.95 1.02 3ipiA1 LEU 153 H 0.00 0.52 -0.18 -0.55 8.37 8.17 3ipiA1 LEU 153 HA 0.01 -0.05 0.42 -0.75 4.35 3.98 3ipiA1 LEU 153 HB2 0.00 0.15 0.18 -0.04 1.64 1.93 3ipiA1 LEU 153 HB3 0.01 -0.01 -0.06 -0.04 1.64 1.53 3ipiA1 LEU 153 HG 0.02 -0.04 -0.04 -0.04 1.64 1.54 3ipiA1 LEU 153 HD13 0.02 -0.03 0.01 -0.04 0.93 0.89 3ipiA1 LEU 153 HD23 0.01 0.08 0.00 -0.04 0.89 0.94 3ipiA1 ASP 154 H -0.01 0.51 -0.15 -0.55 8.40 8.21 3ipiA1 ASP 154 HA 0.00 -0.02 0.33 -0.75 4.63 4.19 3ipiA1 ASP 154 HB2 -0.01 0.03 0.14 -0.04 2.71 2.82 3ipiA1 ASP 154 HB3 -0.00 0.09 0.18 -0.04 2.70 2.93 3ipiA1 LEU 155 H 0.00 0.38 -0.31 -0.55 8.37 7.89 3ipiA1 LEU 155 HA 0.00 0.13 0.69 -0.75 4.35 4.41 3ipiA1 LEU 155 HB2 -0.00 -0.08 0.08 -0.04 1.64 1.59 3ipiA1 LEU 155 HB3 -0.00 -0.06 0.03 -0.04 1.64 1.57 3ipiA1 LEU 155 HG -0.00 0.29 0.15 -0.04 1.64 2.04 3ipiA1 LEU 155 HD13 0.00 -0.02 -0.13 -0.04 0.93 0.74 3ipiA1 LEU 155 HD23 -0.00 -0.05 -0.06 -0.04 0.89 0.74 3ipiA1 LYS 156 H 0.01 0.28 -0.32 -0.55 8.42 7.84 3ipiA1 LYS 156 HA 0.01 0.09 0.52 -0.75 4.32 4.18 3ipiA1 LYS 156 HB2 0.01 0.06 0.16 -0.04 1.87 2.05 3ipiA1 LYS 156 HB3 0.01 -0.11 0.08 -0.04 1.79 1.73 3ipiA1 LYS 156 HG2 0.00 0.35 0.06 -0.04 1.46 1.83 3ipiA1 LYS 156 HG3 0.01 -0.12 -0.03 -0.04 1.46 1.27 3ipiA1 LYS 156 HD2 0.00 0.07 -0.08 -0.04 1.69 1.64 3ipiA1 LYS 156 HD3 0.00 -0.05 -0.04 -0.04 1.68 1.56 3ipiA1 LYS 156 HE2 0.01 -0.05 -0.00 -0.04 2.99 2.90 3ipiA1 LYS 156 HE3 0.01 0.00 0.03 -0.04 2.99 2.98 3ipiA1 GLU 164 HA 0.07 0.05 0.19 -0.75 4.29 3.85 3ipiA1 GLU 164 HB2 0.09 -0.16 0.13 -0.04 2.09 2.12 3ipiA1 GLU 164 HB3 0.16 0.02 -0.04 -0.04 1.99 2.09 3ipiA1 GLU 164 HG2 0.08 0.01 -0.00 -0.04 2.34 2.39 3ipiA1 GLU 164 HG3 0.07 0.06 -0.01 -0.04 2.34 2.42 3ipiA1 ASN 165 H 0.10 0.19 0.12 -0.55 8.53 8.40 3ipiA1 ASN 165 HA 0.20 0.07 0.44 -0.75 4.76 4.71 3ipiA1 ASN 165 HB2 0.07 0.00 0.11 -0.04 2.88 3.02 3ipiA1 ASN 165 HB3 0.08 0.02 0.05 -0.04 2.79 2.90 3ipiA1 ASN 165 HD21 0.05 0.03 0.04 -0.04 7.03 7.11 3ipiA1 ASN 165 HD22 0.05 0.01 0.07 -0.04 7.74 7.84 3ipiA1 ASP 166 H 0.08 0.18 -0.04 -0.55 8.40 8.07 3ipiA1 ASP 166 HA 0.06 0.05 0.37 -0.75 4.63 4.35 3ipiA1 ASP 166 HB2 0.05 0.08 0.01 -0.04 2.71 2.81 3ipiA1 ASP 166 HB3 0.04 0.10 -0.06 -0.04 2.70 2.73 3ipiA1 TYR 167 H 0.12 0.19 -0.49 -0.55 8.29 7.56 3ipiA1 TYR 167 HA -0.12 0.15 0.29 -0.75 4.56 4.12 3ipiA1 TYR 167 HB2 -0.19 0.06 -0.01 -0.04 3.06 2.88 3ipiA1 TYR 167 HB3 -0.34 0.16 0.06 -0.04 2.98 2.83 3ipiA1 TYR 167 HD2 -0.93 0.07 -0.12 -0.04 7.15 6.13 3ipiA1 TYR 167 HE2 -0.43 0.14 -0.05 -0.04 6.85 6.47 3ipiA1 PHE 168 H 0.13 0.44 -0.14 -0.55 8.34 8.21 3ipiA1 PHE 168 HA -0.22 0.03 0.53 -0.75 4.62 4.22 3ipiA1 PHE 168 HB2 0.04 0.11 0.14 -0.04 3.15 3.39 3ipiA1 PHE 168 HB3 -0.00 -0.05 0.03 -0.04 3.06 3.00 3ipiA1 PHE 168 HD2 0.03 0.07 0.02 -0.04 7.28 7.37 3ipiA1 PHE 168 HE2 0.11 -0.00 -0.02 -0.04 7.38 7.43 3ipiA1 PHE 168 HZ 0.16 0.00 -0.01 -0.04 7.32 7.43 3ipiA1 LYS 169 H 0.10 0.52 -0.17 -0.55 8.42 8.32 3ipiA1 LYS 169 HA 0.14 -0.00 0.45 -0.75 4.32 4.16 3ipiA1 LYS 169 HB2 0.08 0.02 0.07 -0.04 1.87 2.00 3ipiA1 LYS 169 HB3 0.06 0.10 0.11 -0.04 1.79 2.01 3ipiA1 LYS 169 HG2 0.08 0.02 -0.11 -0.04 1.46 1.41 3ipiA1 LYS 169 HG3 0.11 -0.04 0.05 -0.04 1.46 1.54 3ipiA1 LYS 169 HD2 0.06 -0.04 -0.04 -0.04 1.69 1.63 3ipiA1 LYS 169 HD3 0.05 0.01 -0.04 -0.04 1.68 1.66 3ipiA1 LYS 169 HE2 0.05 0.03 -0.05 -0.04 2.99 2.99 3ipiA1 LYS 169 HE3 0.07 -0.02 -0.02 -0.04 2.99 2.98 3ipiA1 CYS 170 H -0.04 0.46 -0.41 -0.55 8.50 7.95 3ipiA1 CYS 170 HA -0.03 0.00 0.45 -0.75 4.58 4.26 3ipiA1 CYS 170 HB2 -0.04 0.06 0.06 -0.04 2.97 3.00 3ipiA1 CYS 170 HB3 -0.19 0.23 0.21 -0.04 2.97 3.18 3ipiA1 ILE 171 H -0.24 0.48 -0.03 -0.55 8.25 7.91 3ipiA1 ILE 171 HA -0.13 0.05 0.42 -0.75 4.18 3.77 3ipiA1 ILE 171 HB -0.14 0.06 0.18 -0.04 1.89 1.95 3ipiA1 ILE 171 HG12 -0.33 -0.01 0.04 -0.04 1.49 1.15 3ipiA1 ILE 171 HG13 -0.81 0.22 0.09 -0.04 1.21 0.67 3ipiA1 ILE 171 HG23 -0.06 -0.02 -0.08 -0.04 0.93 0.73 3ipiA1 ILE 171 HD13 -0.43 -0.02 -0.01 -0.04 0.88 0.37 3ipiA1 TYR 172 H 0.11 0.57 -0.21 -0.55 8.29 8.21 3ipiA1 TYR 172 HA -0.01 -0.09 0.44 -0.75 4.56 4.15 3ipiA1 TYR 172 HB2 0.01 -0.01 0.12 -0.04 3.06 3.14 3ipiA1 TYR 172 HB3 0.01 0.14 0.18 -0.04 2.98 3.27 3ipiA1 TYR 172 HD2 0.02 0.00 -0.01 -0.04 7.15 7.11 3ipiA1 TYR 172 HE2 0.03 -0.01 -0.06 -0.04 6.85 6.77 3ipiA1 LYS 173 H -0.00 0.57 -0.11 -0.55 8.42 8.33 3ipiA1 LYS 173 HA -0.39 0.01 0.50 -0.75 4.32 3.69 3ipiA1 LYS 173 HB2 -0.04 0.02 0.24 -0.04 1.87 2.05 3ipiA1 LYS 173 HB3 -0.07 0.29 0.12 -0.04 1.79 2.09 3ipiA1 LYS 173 HG2 0.12 0.03 0.11 -0.04 1.46 1.67 3ipiA1 LYS 173 HG3 0.04 -0.07 -0.01 -0.04 1.46 1.38 3ipiA1 LYS 173 HD2 -0.03 0.04 0.08 -0.04 1.69 1.74 3ipiA1 LYS 173 HD3 -0.13 -0.02 0.05 -0.04 1.68 1.53 3ipiA1 LYS 173 HE2 0.09 0.00 0.01 -0.04 2.99 3.05 3ipiA1 LYS 173 HE3 0.25 -0.05 -0.00 -0.04 2.99 3.14 3ipiA1 LYS 174 H -0.07 0.66 0.02 -0.55 8.42 8.49 3ipiA1 LYS 174 HA -0.05 0.12 0.44 -0.75 4.32 4.08 3ipiA1 LYS 174 HB2 -0.03 -0.08 -0.02 -0.04 1.87 1.70 3ipiA1 LYS 174 HB3 -0.04 0.06 0.08 -0.04 1.79 1.85 3ipiA1 LYS 174 HG2 0.01 -0.02 -0.20 -0.04 1.46 1.21 3ipiA1 LYS 174 HG3 -0.01 -0.03 -0.03 -0.04 1.46 1.36 3ipiA1 LYS 174 HD2 -0.02 0.01 -0.17 -0.04 1.69 1.47 3ipiA1 LYS 174 HD3 -0.02 0.01 -0.09 -0.04 1.68 1.54 3ipiA1 LYS 174 HE2 0.00 -0.03 -0.04 -0.04 2.99 2.88 3ipiA1 LYS 174 HE3 -0.00 0.04 -0.04 -0.04 2.99 2.94 3ipiA1 THR 175 H -0.03 0.47 -0.06 -0.55 8.28 8.11 3ipiA1 THR 175 HA 0.09 0.24 1.12 -0.75 4.39 5.08 3ipiA1 THR 175 HB 0.06 0.04 0.15 -0.04 4.32 4.54 3ipiA1 THR 175 HG23 0.34 -0.03 -0.08 -0.04 1.22 1.41 3ipiA1 ALA 176 H 0.03 0.56 0.20 -0.55 8.40 8.64 3ipiA1 ALA 176 HA 0.12 -0.07 0.40 -0.75 4.34 4.04 3ipiA1 ALA 176 HB3 0.12 0.01 0.11 -0.04 1.41 1.61 3ipiA1 SER 177 H -0.18 0.61 -0.14 -0.55 8.46 8.19 3ipiA1 SER 177 HA -0.11 -0.07 0.35 -0.75 4.49 3.91 3ipiA1 SER 177 HB2 -0.19 -0.06 0.05 -0.04 3.95 3.72 3ipiA1 SER 177 HB3 -0.48 0.09 0.18 -0.04 3.93 3.68 3ipiA1 LEU 178 H -0.03 0.33 -0.31 -0.55 8.37 7.82 3ipiA1 LEU 178 HA -0.07 0.06 0.44 -0.75 4.35 4.01 3ipiA1 LEU 178 HB2 -0.07 0.14 0.10 -0.04 1.64 1.77 3ipiA1 LEU 178 HB3 -0.23 -0.05 -0.05 -0.04 1.64 1.27 3ipiA1 LEU 178 HG -0.11 0.08 0.01 -0.04 1.64 1.59 3ipiA1 LEU 178 HD13 -0.08 0.03 0.04 -0.04 0.93 0.88 3ipiA1 LEU 178 HD23 -0.10 -0.02 0.05 -0.04 0.89 0.77 3ipiA1 PHE 179 H 0.17 0.40 -0.14 -0.55 8.34 8.22 3ipiA1 PHE 179 HA -0.08 -0.02 0.46 -0.75 4.62 4.23 3ipiA1 PHE 179 HB2 -0.07 0.16 0.19 -0.04 3.15 3.39 3ipiA1 PHE 179 HB3 -0.13 0.01 0.05 -0.04 3.06 2.95 3ipiA1 PHE 179 HD2 -0.11 0.13 -0.01 -0.04 7.28 7.24 3ipiA1 PHE 179 HE2 -0.23 0.00 -0.07 -0.04 7.38 7.03 3ipiA1 PHE 179 HZ -1.02 -0.01 -0.05 -0.04 7.32 6.20 3ipiA1 ALA 180 H 0.12 0.70 -0.20 -0.55 8.40 8.48 3ipiA1 ALA 180 HA 0.11 -0.05 0.45 -0.75 4.34 4.10 3ipiA1 ALA 180 HB3 0.13 0.04 0.08 -0.04 1.41 1.62 3ipiA1 ILE 181 H 0.04 0.61 -0.10 -0.55 8.25 8.25 3ipiA1 ILE 181 HA 0.08 -0.04 0.55 -0.75 4.18 4.01 3ipiA1 ILE 181 HB 0.09 -0.09 -0.01 -0.04 1.89 1.85 3ipiA1 ILE 181 HG12 -0.02 0.15 0.12 -0.04 1.49 1.70 3ipiA1 ILE 181 HG13 0.01 0.09 -0.12 -0.04 1.21 1.15 3ipiA1 ILE 181 HG23 0.06 0.07 -0.02 -0.04 0.93 1.00 3ipiA1 ILE 181 HD13 0.03 0.01 -0.05 -0.04 0.88 0.83 3ipiA1 SER 182 H -0.00 0.51 -0.30 -0.55 8.46 8.12 3ipiA1 SER 182 HA -0.02 0.03 0.43 -0.75 4.49 4.18 3ipiA1 SER 182 HB2 -0.05 0.08 0.17 -0.04 3.95 4.11 3ipiA1 SER 182 HB3 -0.07 0.02 0.06 -0.04 3.93 3.90 3ipiA1 ALA 183 H 0.06 0.47 -0.28 -0.55 8.40 8.11 3ipiA1 ALA 183 HA -0.01 0.06 0.42 -0.75 4.34 4.06 3ipiA1 ALA 183 HB3 0.25 0.02 0.02 -0.04 1.41 1.66 3ipiA1 SER 184 H 0.07 0.61 0.02 -0.55 8.46 8.61 3ipiA1 SER 184 HA -0.07 0.03 0.46 -0.75 4.49 4.16 3ipiA1 SER 184 HB2 0.01 -0.09 -0.02 -0.04 3.95 3.81 3ipiA1 SER 184 HB3 0.06 0.06 0.10 -0.04 3.93 4.11 3ipiA1 ILE 185 H 0.05 0.69 -0.15 -0.55 8.25 8.28 3ipiA1 ILE 185 HA 0.21 -0.04 0.41 -0.75 4.18 4.01 3ipiA1 ILE 185 HB -0.01 0.18 0.10 -0.04 1.89 2.13 3ipiA1 ILE 185 HG12 0.10 -0.11 0.04 -0.04 1.49 1.48 3ipiA1 ILE 185 HG13 0.11 0.01 0.09 -0.04 1.21 1.38 3ipiA1 ILE 185 HG23 -0.14 -0.02 -0.08 -0.04 0.93 0.65 3ipiA1 ILE 185 HD13 0.12 0.00 -0.06 -0.04 0.88 0.91 3ipiA1 GLY 186 H -0.07 0.37 -0.43 -0.55 8.43 7.75 3ipiA1 GLY 186 HA2 -0.10 -0.02 0.37 -0.51 4.01 3.76 3ipiA1 GLY 186 HA3 -0.16 0.15 0.39 -0.51 4.01 3.89 3ipiA1 ALA 187 H -0.26 0.50 -0.25 -0.55 8.40 7.85 3ipiA1 ALA 187 HA -0.33 0.06 0.28 -0.75 4.34 3.60 3ipiA1 ALA 187 HB3 -0.31 0.01 0.05 -0.04 1.41 1.12 3ipiA1 TYR 188 H -0.14 0.66 -0.07 -0.55 8.29 8.19 3ipiA1 TYR 188 HA 0.01 0.07 0.37 -0.75 4.56 4.26 3ipiA1 TYR 188 HB2 -0.02 0.10 0.17 -0.04 3.06 3.27 3ipiA1 TYR 188 HB3 0.02 -0.03 -0.00 -0.04 2.98 2.93 3ipiA1 TYR 188 HD2 0.02 0.10 -0.13 -0.04 7.15 7.11 3ipiA1 TYR 188 HE2 0.04 -0.07 -0.20 -0.04 6.85 6.58 3ipiA1 THR 189 H 0.04 0.71 -0.18 -0.55 8.28 8.31 3ipiA1 THR 189 HA 0.13 0.03 0.41 -0.75 4.39 4.21 3ipiA1 THR 189 HB 0.09 -0.11 0.02 -0.04 4.32 4.27 3ipiA1 THR 189 HG23 -0.16 0.05 0.04 -0.04 1.22 1.11 3ipiA1 GLY 190 H -0.01 0.39 -0.61 -0.55 8.43 7.65 3ipiA1 GLY 190 HA2 0.01 0.06 0.74 -0.51 4.01 4.32 3ipiA1 GLY 190 HA3 -0.03 0.02 0.41 -0.51 4.01 3.90 3ipiA1 GLY 191 H 0.06 0.42 -0.35 -0.55 8.43 8.01 3ipiA1 GLY 191 HA2 0.06 -0.01 0.30 -0.51 4.01 3.85 3ipiA1 GLY 191 HA3 0.04 0.05 0.46 -0.51 4.01 4.04 3ipiA1 ALA 192 H 0.02 0.50 -0.16 -0.55 8.40 8.21 3ipiA1 ALA 192 HA 0.04 0.05 0.46 -0.75 4.34 4.13 3ipiA1 ALA 192 HB3 -0.05 -0.05 -0.15 -0.04 1.41 1.12 3ipiA1 GLU 193 H 0.05 0.05 0.19 -0.55 8.60 8.34 3ipiA1 GLU 193 HA 0.14 0.24 0.69 -0.75 4.29 4.60 3ipiA1 GLU 193 HB2 0.06 -0.10 0.12 -0.04 2.09 2.13 3ipiA1 GLU 193 HB3 0.07 -0.09 0.18 -0.04 1.99 2.11 3ipiA1 GLU 193 HG2 0.07 0.10 0.03 -0.04 2.34 2.50 3ipiA1 GLU 193 HG3 0.05 0.08 0.08 -0.04 2.34 2.51 3ipiA1 GLU 194 H 0.15 0.20 0.15 -0.55 8.60 8.55 3ipiA1 GLU 194 HA 0.24 0.11 0.31 -0.75 4.29 4.19 3ipiA1 GLU 194 HB2 0.14 0.03 0.16 -0.04 2.09 2.39 3ipiA1 GLU 194 HB3 0.09 -0.01 0.08 -0.04 1.99 2.11 3ipiA1 GLU 194 HG2 0.21 0.02 0.03 -0.04 2.34 2.57 3ipiA1 GLU 194 HG3 0.10 0.03 0.00 -0.04 2.34 2.44 3ipiA1 GLU 195 H 0.06 0.08 -0.17 -0.55 8.60 8.02 3ipiA1 GLU 195 HA 0.02 0.10 0.36 -0.75 4.29 4.03 3ipiA1 GLU 195 HB2 0.03 -0.02 0.05 -0.04 2.09 2.11 3ipiA1 GLU 195 HB3 0.03 0.08 0.02 -0.04 1.99 2.07 3ipiA1 GLU 195 HG2 0.03 0.07 0.03 -0.04 2.34 2.43 3ipiA1 GLU 195 HG3 0.04 0.04 0.03 -0.04 2.34 2.41 3ipiA1 LEU 196 H 0.03 0.10 -0.17 -0.55 8.37 7.78 3ipiA1 LEU 196 HA 0.04 0.11 0.51 -0.75 4.35 4.26 3ipiA1 LEU 196 HB2 0.06 0.00 0.11 -0.04 1.64 1.77 3ipiA1 LEU 196 HB3 0.05 -0.01 0.14 -0.04 1.64 1.77 3ipiA1 LEU 196 HG 0.25 0.00 -0.20 -0.04 1.64 1.66 3ipiA1 LEU 196 HD13 0.13 0.00 0.04 -0.04 0.93 1.06 3ipiA1 LEU 196 HD23 0.11 0.01 0.02 -0.04 0.89 0.99 3ipiA1 ALA 197 H -0.09 0.57 -0.12 -0.55 8.40 8.21 3ipiA1 ALA 197 HA -0.05 0.03 0.37 -0.75 4.34 3.94 3ipiA1 ALA 197 HB3 -0.74 0.03 -0.02 -0.04 1.41 0.64 3ipiA1 GLU 198 H -0.05 0.46 -0.38 -0.55 8.60 8.08 3ipiA1 GLU 198 HA -0.09 0.02 0.41 -0.75 4.29 3.87 3ipiA1 GLU 198 HB2 -0.02 0.08 0.10 -0.04 2.09 2.21 3ipiA1 GLU 198 HB3 -0.08 0.17 0.12 -0.04 1.99 2.16 3ipiA1 GLU 198 HG2 0.01 -0.02 -0.02 -0.04 2.34 2.26 3ipiA1 GLU 198 HG3 -0.40 -0.01 -0.14 -0.04 2.34 1.75 3ipiA1 ARG 199 H -0.07 0.37 -0.17 -0.55 8.46 8.03 3ipiA1 ARG 199 HA -0.15 0.02 0.46 -0.75 4.34 3.92 3ipiA1 ARG 199 HB2 0.02 0.17 0.18 -0.04 1.90 2.23 3ipiA1 ARG 199 HB3 -0.02 -0.00 0.02 -0.04 1.80 1.76 3ipiA1 ARG 199 HG2 -0.02 -0.03 0.05 -0.04 1.67 1.63 3ipiA1 ARG 199 HG3 -0.03 0.08 0.12 -0.04 1.67 1.79 3ipiA1 ARG 199 HD2 -0.01 -0.05 -0.01 -0.04 3.22 3.11 3ipiA1 ARG 199 HD3 0.02 -0.05 0.03 -0.04 3.22 3.18 3ipiA1 PHE 200 H 0.09 0.43 -0.22 -0.55 8.34 8.08 3ipiA1 PHE 200 HA 0.24 0.04 0.44 -0.75 4.62 4.58 3ipiA1 PHE 200 HB2 -0.10 0.11 0.04 -0.04 3.15 3.16 3ipiA1 PHE 200 HB3 -0.02 -0.07 -0.23 -0.04 3.06 2.71 3ipiA1 PHE 200 HD2 -0.23 -0.01 -0.06 -0.04 7.28 6.94 3ipiA1 PHE 200 HE2 -0.65 -0.01 -0.04 -0.04 7.38 6.63 3ipiA1 PHE 200 HZ -0.84 -0.01 -0.03 -0.04 7.32 6.39 3ipiA1 SER 201 H 0.07 0.43 -0.27 -0.55 8.46 8.14 3ipiA1 SER 201 HA 0.14 0.15 0.53 -0.75 4.49 4.56 3ipiA1 SER 201 HB2 0.06 0.02 0.13 -0.04 3.95 4.12 3ipiA1 SER 201 HB3 -0.03 0.19 0.17 -0.04 3.93 4.23 3ipiA1 HIS 202 H 0.00 0.47 -0.23 -0.55 8.41 8.10 3ipiA1 HIS 202 HA 0.08 0.00 0.43 -0.75 4.63 4.39 3ipiA1 HIS 202 HB2 0.09 0.19 0.17 -0.04 3.26 3.68 3ipiA1 HIS 202 HB3 0.06 -0.05 0.03 -0.04 3.20 3.20 3ipiA1 HIS 202 HD2 0.07 -0.06 -0.09 -0.04 6.97 6.84 3ipiA1 HIS 202 HE1 0.02 -0.05 -0.06 -0.04 7.75 7.63 3ipiA1 PHE 203 H 0.36 0.42 -0.18 -0.55 8.34 8.39 3ipiA1 PHE 203 HA 0.10 0.03 0.46 -0.75 4.62 4.45 3ipiA1 PHE 203 HB2 0.20 -0.00 0.10 -0.04 3.15 3.40 3ipiA1 PHE 203 HB3 0.23 0.12 0.21 -0.04 3.06 3.59 3ipiA1 PHE 203 HD2 0.13 0.07 0.04 -0.04 7.28 7.48 3ipiA1 PHE 203 HE2 0.03 -0.01 -0.07 -0.04 7.38 7.29 3ipiA1 PHE 203 HZ 0.05 0.01 -0.04 -0.04 7.32 7.30 3ipiA1 GLY 204 H 0.17 0.65 -0.11 -0.55 8.43 8.60 3ipiA1 GLY 204 HA2 -0.41 -0.03 0.29 -0.51 4.01 3.35 3ipiA1 GLY 204 HA3 0.02 0.16 0.09 -0.51 4.01 3.77 3ipiA1 ASN 205 H 0.09 0.64 -0.15 -0.55 8.53 8.56 3ipiA1 ASN 205 HA 0.09 0.03 0.44 -0.75 4.76 4.56 3ipiA1 ASN 205 HB2 0.19 0.04 0.09 -0.04 2.88 3.15 3ipiA1 ASN 205 HB3 0.12 0.09 0.14 -0.04 2.79 3.10 3ipiA1 ASN 205 HD21 0.01 -0.04 -0.08 -0.04 7.03 6.89 3ipiA1 ASN 205 HD22 0.05 0.05 -0.18 -0.04 7.74 7.61 3ipiA1 ALA 206 H 0.00 0.55 -0.23 -0.55 8.40 8.18 3ipiA1 ALA 206 HA 0.07 -0.03 0.45 -0.75 4.34 4.08 3ipiA1 ALA 206 HB3 0.04 0.07 0.14 -0.04 1.41 1.63 3ipiA1 LEU 207 H -0.31 0.65 -0.00 -0.55 8.37 8.16 3ipiA1 LEU 207 HA -0.16 0.01 0.38 -0.75 4.35 3.82 3ipiA1 LEU 207 HB2 -0.56 0.01 0.10 -0.04 1.64 1.16 3ipiA1 LEU 207 HB3 -0.53 0.07 0.14 -0.04 1.64 1.28 3ipiA1 LEU 207 HG -0.50 -0.01 -0.24 -0.04 1.64 0.86 3ipiA1 LEU 207 HD13 -0.05 -0.01 0.01 -0.04 0.93 0.85 3ipiA1 LEU 207 HD23 -0.03 -0.01 -0.08 -0.04 0.89 0.73 3ipiA1 GLY 208 H -0.36 0.74 -0.06 -0.55 8.43 8.20 3ipiA1 GLY 208 HA2 -1.23 -0.00 0.35 -0.51 4.01 2.61 3ipiA1 GLY 208 HA3 -0.32 0.07 0.31 -0.51 4.01 3.56 3ipiA1 THR 209 H -0.13 0.57 -0.25 -0.55 8.28 7.93 3ipiA1 THR 209 HA -0.09 -0.03 0.46 -0.75 4.39 3.97 3ipiA1 THR 209 HB -0.31 0.12 0.20 -0.04 4.32 4.29 3ipiA1 THR 209 HG23 -0.46 -0.03 -0.05 -0.04 1.22 0.64 3ipiA1 ALA 210 H -0.09 0.58 -0.02 -0.55 8.40 8.32 3ipiA1 ALA 210 HA 0.01 -0.03 0.44 -0.75 4.34 4.00 3ipiA1 ALA 210 HB3 0.04 0.00 0.10 -0.04 1.41 1.51 3ipiA1 TYR 211 H -0.06 0.69 -0.17 -0.55 8.29 8.20 3ipiA1 TYR 211 HA -0.10 0.15 0.43 -0.75 4.56 4.29 3ipiA1 TYR 211 HB2 -0.37 -0.01 0.05 -0.04 3.06 2.69 3ipiA1 TYR 211 HB3 -0.43 0.10 0.18 -0.04 2.98 2.78 3ipiA1 TYR 211 HD2 -0.01 0.13 0.02 -0.04 7.15 7.24 3ipiA1 TYR 211 HE2 0.09 -0.00 -0.01 -0.04 6.85 6.89 3ipiA1 GLN 212 H -0.04 0.56 -0.07 -0.55 8.47 8.38 3ipiA1 GLN 212 HA -0.27 0.03 0.47 -0.75 4.36 3.84 3ipiA1 GLN 212 HB2 0.01 0.04 0.15 -0.04 2.15 2.31 3ipiA1 GLN 212 HB3 -0.08 0.04 0.17 -0.04 2.02 2.11 3ipiA1 GLN 212 HG2 -0.09 -0.02 0.03 -0.04 2.40 2.29 3ipiA1 GLN 212 HG3 -0.10 -0.04 -0.10 -0.04 2.39 2.11 3ipiA1 GLN 212 HE21 -0.04 0.02 -0.00 -0.04 6.97 6.91 3ipiA1 GLN 212 HE22 -0.05 -0.02 0.02 -0.04 7.69 7.59 3ipiA1 ILE 213 H -0.06 0.60 -0.05 -0.55 8.25 8.20 3ipiA1 ILE 213 HA 0.02 -0.05 0.47 -0.75 4.18 3.87 3ipiA1 ILE 213 HB 0.03 0.12 0.15 -0.04 1.89 2.16 3ipiA1 ILE 213 HG12 0.11 -0.09 0.06 -0.04 1.49 1.52 3ipiA1 ILE 213 HG13 -0.01 0.20 0.13 -0.04 1.21 1.50 3ipiA1 ILE 213 HG23 0.09 -0.03 -0.03 -0.04 0.93 0.92 3ipiA1 ILE 213 HD13 0.17 -0.02 -0.09 -0.04 0.88 0.89 3ipiA1 VAL 214 H -0.07 0.63 -0.14 -0.55 8.24 8.11 3ipiA1 VAL 214 HA -0.02 -0.04 0.46 -0.75 4.13 3.77 3ipiA1 VAL 214 HB -0.12 0.23 0.29 -0.04 2.12 2.47 3ipiA1 VAL 214 HG13 -0.05 0.01 -0.07 -0.04 0.97 0.81 3ipiA1 VAL 214 HG23 -0.00 0.00 0.08 -0.04 0.95 0.99 3ipiA1 ASP 215 H -0.24 0.53 -0.06 -0.55 8.40 8.09 3ipiA1 ASP 215 HA -0.13 -0.00 0.42 -0.75 4.63 4.17 3ipiA1 ASP 215 HB2 -0.21 0.14 0.22 -0.04 2.71 2.82 3ipiA1 ASP 215 HB3 -0.14 -0.07 0.06 -0.04 2.70 2.51 3ipiA1 ASP 216 H -0.06 0.60 -0.15 -0.55 8.40 8.24 3ipiA1 ASP 216 HA 0.01 0.05 0.53 -0.75 4.63 4.47 3ipiA1 ASP 216 HB2 0.03 0.09 0.26 -0.04 2.71 3.06 3ipiA1 ASP 216 HB3 0.04 -0.25 0.18 -0.04 2.70 2.63 3ipiA1 ILE 217 H 0.00 0.63 -0.08 -0.55 8.25 8.25 3ipiA1 ILE 217 HA 0.07 -0.06 0.53 -0.75 4.18 3.96 3ipiA1 ILE 217 HB 0.02 0.21 0.26 -0.04 1.89 2.34 3ipiA1 ILE 217 HG12 0.00 -0.12 0.06 -0.04 1.49 1.39 3ipiA1 ILE 217 HG13 0.01 0.23 0.09 -0.04 1.21 1.50 3ipiA1 ILE 217 HG23 0.06 -0.02 -0.09 -0.04 0.93 0.84 3ipiA1 ILE 217 HD13 0.03 -0.01 -0.14 -0.04 0.88 0.72 3ipiA1 LEU 218 H 0.01 0.65 -0.00 -0.55 8.37 8.47 3ipiA1 LEU 218 HA 0.03 0.00 0.44 -0.75 4.35 4.06 3ipiA1 LEU 218 HB2 -0.02 0.14 0.16 -0.04 1.64 1.87 3ipiA1 LEU 218 HB3 -0.01 -0.05 0.02 -0.04 1.64 1.56 3ipiA1 LEU 218 HG -0.02 0.14 0.09 -0.04 1.64 1.81 3ipiA1 LEU 218 HD13 -0.04 -0.00 -0.04 -0.04 0.93 0.81 3ipiA1 LEU 218 HD23 -0.00 -0.02 0.00 -0.04 0.89 0.83 3ipiA1 GLU 219 H 0.02 0.51 -0.22 -0.55 8.60 8.36 3ipiA1 GLU 219 HA -0.00 0.02 0.42 -0.75 4.29 3.98 3ipiA1 GLU 219 HB2 0.00 0.09 0.12 -0.04 2.09 2.27 3ipiA1 GLU 219 HB3 0.04 0.08 0.16 -0.04 1.99 2.22 3ipiA1 GLU 219 HG2 0.01 -0.07 -0.22 -0.04 2.34 2.02 3ipiA1 GLU 219 HG3 -0.01 -0.02 -0.03 -0.04 2.34 2.24 3ipiA1 PHE 220 H 0.17 0.56 -0.18 -0.55 8.34 8.34 3ipiA1 PHE 220 HA -0.03 0.01 0.47 -0.75 4.62 4.32 3ipiA1 PHE 220 HB2 -0.02 -0.00 0.18 -0.04 3.15 3.27 3ipiA1 PHE 220 HB3 -0.01 0.18 0.24 -0.04 3.06 3.43 3ipiA1 PHE 220 HD2 0.00 0.04 -0.03 -0.04 7.28 7.24 3ipiA1 PHE 220 HE2 0.05 0.01 -0.08 -0.04 7.38 7.32 3ipiA1 PHE 220 HZ 0.03 -0.00 -0.08 -0.04 7.32 7.23 3ipiA1 LEU 221 H 0.09 0.55 -0.19 -0.55 8.37 8.28 3ipiA1 LEU 221 HA -0.16 -0.01 0.48 -0.75 4.35 3.90 3ipiA1 LEU 221 HB2 0.01 0.18 0.14 -0.04 1.64 1.93 3ipiA1 LEU 221 HB3 -0.01 -0.06 0.05 -0.04 1.64 1.58 3ipiA1 LEU 221 HG 0.15 0.25 0.08 -0.04 1.64 2.08 3ipiA1 LEU 221 HD13 0.05 -0.01 -0.02 -0.04 0.93 0.90 3ipiA1 LEU 221 HD23 0.10 -0.03 -0.01 -0.04 0.89 0.90 3ipiA1 GLU 222 H -0.05 0.42 -0.33 -0.55 8.60 8.09 3ipiA1 GLU 222 HA -0.05 0.03 0.49 -0.75 4.29 4.00 3ipiA1 GLU 222 HB2 -0.04 0.21 0.17 -0.04 2.09 2.39 3ipiA1 GLU 222 HB3 -0.04 -0.06 0.03 -0.04 1.99 1.88 3ipiA1 GLU 222 HG2 -0.03 -0.07 0.02 -0.04 2.34 2.23 3ipiA1 GLU 222 HG3 -0.02 0.37 0.10 -0.04 2.34 2.74 3ipiA1 VAL 223 H -0.14 0.43 -0.17 -0.55 8.24 7.81 3ipiA1 VAL 223 HA -0.10 0.02 0.50 -0.75 4.13 3.79 3ipiA1 VAL 223 HB -0.27 0.15 0.17 -0.04 2.12 2.13 3ipiA1 VAL 223 HG13 -0.12 -0.02 -0.00 -0.04 0.97 0.79 3ipiA1 VAL 223 HG23 -0.07 0.09 0.32 -0.04 0.95 1.24 3ipiA1 VAL 224 H -0.28 0.29 -0.32 -0.55 8.24 7.38 3ipiA1 VAL 224 HA -0.19 0.03 0.43 -0.75 4.13 3.65 3ipiA1 VAL 224 HB -0.19 0.17 0.14 -0.04 2.12 2.21 3ipiA1 VAL 224 HG13 -0.09 -0.03 -0.05 -0.04 0.97 0.76 3ipiA1 VAL 224 HG23 -0.58 0.08 0.04 -0.04 0.95 0.45 3ipiA1 GLU 225 H -0.10 0.33 -0.31 -0.55 8.60 7.97 3ipiA1 GLU 225 HA -0.05 -0.00 0.47 -0.75 4.29 3.96 3ipiA1 GLU 225 HB2 -0.05 -0.00 0.13 -0.04 2.09 2.13 3ipiA1 GLU 225 HB3 -0.05 0.14 0.14 -0.04 1.99 2.18 3ipiA1 GLU 225 HG2 -0.03 0.01 -0.04 -0.04 2.34 2.24 3ipiA1 GLU 225 HG3 -0.03 -0.06 0.07 -0.04 2.34 2.28 3ipiA1 GLY 226 H -0.08 0.18 -0.63 -0.55 8.43 7.36 3ipiA1 GLY 226 HA2 -0.06 0.09 0.12 -0.51 4.01 3.66 3ipiA1 GLY 226 HA3 -0.04 0.13 0.65 -0.51 4.01 4.24 3ipiA1 GLU 234 HA -0.02 -0.10 0.22 -0.75 4.29 3.64 3ipiA1 GLU 234 HB2 0.07 0.00 0.00 -0.04 2.09 2.13 3ipiA1 GLU 234 HB3 0.01 -0.05 -0.02 -0.04 1.99 1.89 3ipiA1 GLU 234 HG2 0.04 -0.04 0.05 -0.04 2.34 2.34 3ipiA1 GLU 234 HG3 0.02 0.10 0.06 -0.04 2.34 2.48 3ipiA1 THR 235 H -0.01 0.11 0.15 -0.55 8.28 7.98 3ipiA1 THR 235 HA 0.04 0.26 0.97 -0.75 4.39 4.91 3ipiA1 THR 235 HB -0.01 0.00 0.10 -0.04 4.32 4.37 3ipiA1 THR 235 HG23 0.06 0.03 -0.09 -0.04 1.22 1.18 3ipiA1 LEU 236 H -0.19 0.19 0.14 -0.55 8.37 7.96 3ipiA1 LEU 236 HA -1.09 0.07 0.37 -0.75 4.35 2.94 3ipiA1 LEU 236 HB2 -0.14 0.02 0.14 -0.04 1.64 1.63 3ipiA1 LEU 236 HB3 -0.17 0.04 0.14 -0.04 1.64 1.61 3ipiA1 LEU 236 HG -0.44 0.01 -0.18 -0.04 1.64 0.99 3ipiA1 LEU 236 HD13 -0.66 -0.01 0.02 -0.04 0.93 0.24 3ipiA1 LEU 236 HD23 0.22 0.01 0.05 -0.04 0.89 1.12 3ipiA1 PRO 237 HA -0.27 0.11 0.37 -0.51 4.44 4.14 3ipiA1 PRO 237 HB2 -2.13 0.04 -0.03 -0.04 2.28 0.12 3ipiA1 PRO 237 HB3 -0.85 0.01 -0.06 -0.04 2.02 1.09 3ipiA1 PRO 237 HG2 -0.27 0.09 0.06 -0.04 2.03 1.87 3ipiA1 PRO 237 HG3 -0.21 0.04 0.04 -0.04 2.03 1.87 3ipiA1 PRO 237 HD2 -0.28 0.09 -0.08 -0.04 3.68 3.37 3ipiA1 PRO 237 HD3 -0.19 0.06 0.10 -0.04 3.65 3.58 3ipiA1 HIS 238 H -0.33 0.11 -0.33 -0.55 8.41 7.32 3ipiA1 HIS 238 HA -0.07 0.06 0.43 -0.75 4.63 4.30 3ipiA1 HIS 238 HB2 0.13 -0.04 0.10 -0.04 3.26 3.41 3ipiA1 HIS 238 HB3 -0.12 0.04 0.17 -0.04 3.20 3.24 3ipiA1 HIS 238 HD2 -0.07 0.00 -0.07 -0.04 6.97 6.79 3ipiA1 HIS 238 HE1 0.02 -0.03 0.01 -0.04 7.75 7.71 3ipiA1 ILE 239 H -0.37 0.36 -0.13 -0.55 8.25 7.56 3ipiA1 ILE 239 HA -0.31 0.03 0.41 -0.75 4.18 3.55 3ipiA1 ILE 239 HB -0.71 0.08 0.15 -0.04 1.89 1.36 3ipiA1 ILE 239 HG12 -0.55 0.37 -0.03 -0.04 1.49 1.25 3ipiA1 ILE 239 HG13 -0.90 -0.10 -0.10 -0.04 1.21 0.07 3ipiA1 ILE 239 HG23 -0.25 -0.03 -0.08 -0.04 0.93 0.54 3ipiA1 ILE 239 HD13 -0.16 -0.00 -0.02 -0.04 0.88 0.66 3ipiA1 TYR 240 H -0.33 0.42 -0.17 -0.55 8.29 7.66 3ipiA1 TYR 240 HA -0.10 0.02 0.26 -0.75 4.56 3.99 3ipiA1 TYR 240 HB2 -0.14 0.11 0.17 -0.04 3.06 3.16 3ipiA1 TYR 240 HB3 -0.08 -0.12 0.10 -0.04 2.98 2.84 3ipiA1 TYR 240 HD2 -0.07 0.10 -0.04 -0.04 7.15 7.10 3ipiA1 TYR 240 HE2 0.06 -0.02 -0.18 -0.04 6.85 6.66 3ipiA1 LYS 242 HA -0.07 -0.10 0.31 -0.75 4.32 3.71 3ipiA1 LYS 242 HB2 -0.07 0.14 -0.04 -0.04 1.87 1.85 3ipiA1 LYS 242 HB3 -0.06 -0.12 0.11 -0.04 1.79 1.68 3ipiA1 LYS 242 HG2 -0.18 -0.09 0.12 -0.04 1.46 1.26 3ipiA1 LYS 242 HG3 -0.29 0.23 0.20 -0.04 1.46 1.56 3ipiA1 LYS 242 HD2 -0.07 -0.08 0.04 -0.04 1.69 1.54 3ipiA1 LYS 242 HD3 -0.14 -0.04 0.03 -0.04 1.68 1.49 3ipiA1 LYS 242 HE2 -0.16 0.01 0.16 -0.04 2.99 2.95 3ipiA1 LYS 242 HE3 -0.07 -0.01 0.04 -0.04 2.99 2.91 3ipiA1 SER 243 H -0.01 0.46 1.86 -0.55 8.46 10.22 3ipiA1 SER 243 HA -0.01 0.06 0.75 -0.75 4.49 4.53 3ipiA1 SER 243 HB2 -0.00 -0.12 0.17 -0.04 3.95 3.95 3ipiA1 SER 243 HB3 -0.00 0.04 -0.15 -0.04 3.93 3.78 3ipiA1 THR 244 H -0.00 0.37 0.20 -0.55 8.28 8.30 3ipiA1 THR 244 HA -0.01 0.10 0.74 -0.75 4.39 4.47 3ipiA1 THR 244 HB -0.04 0.07 -0.15 -0.04 4.32 4.16 3ipiA1 THR 244 HG23 -0.03 0.17 -0.08 -0.04 1.22 1.24 3ipiA1 SER 245 H -0.01 0.06 0.14 -0.55 8.46 8.11 3ipiA1 SER 245 HA 0.01 0.15 0.39 -0.75 4.49 4.30 3ipiA1 SER 245 HB2 0.00 0.12 0.15 -0.04 3.95 4.18 3ipiA1 SER 245 HB3 -0.00 -0.05 0.13 -0.04 3.93 3.97 3ipiA1 LYS 246 H 0.04 0.14 0.19 -0.55 8.42 8.23 3ipiA1 LYS 246 HA 0.09 0.26 0.46 -0.75 4.32 4.38 3ipiA1 LYS 246 HB2 0.10 0.11 0.14 -0.04 1.87 2.17 3ipiA1 LYS 246 HB3 0.07 -0.12 0.20 -0.04 1.79 1.90 3ipiA1 LYS 246 HG2 0.18 -0.04 -0.32 -0.04 1.46 1.24 3ipiA1 LYS 246 HG3 0.22 0.09 -0.01 -0.04 1.46 1.73 3ipiA1 LYS 246 HD2 0.06 0.05 0.01 -0.04 1.69 1.76 3ipiA1 LYS 246 HD3 0.07 -0.09 -0.01 -0.04 1.68 1.60 3ipiA1 LYS 246 HE2 0.12 -0.03 -0.08 -0.04 2.99 2.96 3ipiA1 LYS 246 HE3 0.06 0.07 -0.03 -0.04 2.99 3.05 3ipiA1 GLU 247 H 0.04 0.11 0.06 -0.55 8.60 8.27 3ipiA1 GLU 247 HA 0.06 0.15 0.45 -0.75 4.29 4.20 3ipiA1 GLU 247 HB2 0.03 0.06 0.12 -0.04 2.09 2.27 3ipiA1 GLU 247 HB3 0.02 -0.04 0.08 -0.04 1.99 2.01 3ipiA1 GLU 247 HG2 0.02 -0.03 -0.19 -0.04 2.34 2.10 3ipiA1 GLU 247 HG3 0.03 0.05 0.05 -0.04 2.34 2.43 3ipiA1 GLU 248 H 0.01 0.03 -0.32 -0.55 8.60 7.77 3ipiA1 GLU 248 HA -0.02 0.06 0.39 -0.75 4.29 3.96 3ipiA1 GLU 248 HB2 -0.01 -0.04 0.08 -0.04 2.09 2.07 3ipiA1 GLU 248 HB3 -0.02 0.10 0.00 -0.04 1.99 2.03 3ipiA1 GLU 248 HG2 -0.05 0.01 0.01 -0.04 2.34 2.28 3ipiA1 GLU 248 HG3 -0.08 0.06 -0.13 -0.04 2.34 2.16 3ipiA1 ALA 249 H 0.01 0.41 -0.45 -0.55 8.40 7.82 3ipiA1 ALA 249 HA 0.03 0.00 0.41 -0.75 4.34 4.03 3ipiA1 ALA 249 HB3 -0.02 0.12 0.18 -0.04 1.41 1.65 3ipiA1 LEU 250 H 0.02 0.35 -0.23 -0.55 8.37 7.96 3ipiA1 LEU 250 HA -0.01 0.04 0.53 -0.75 4.35 4.15 3ipiA1 LEU 250 HB2 0.05 0.08 0.23 -0.04 1.64 1.96 3ipiA1 LEU 250 HB3 0.05 -0.02 0.04 -0.04 1.64 1.67 3ipiA1 LEU 250 HG 0.11 0.18 0.05 -0.04 1.64 1.93 3ipiA1 LEU 250 HD13 0.15 -0.02 -0.03 -0.04 0.93 0.99 3ipiA1 LEU 250 HD23 0.16 -0.01 0.01 -0.04 0.89 1.02 3ipiA1 LYS 251 H 0.01 0.70 0.02 -0.55 8.42 8.59 3ipiA1 LYS 251 HA 0.02 0.03 0.44 -0.75 4.32 4.05 3ipiA1 LYS 251 HB2 0.00 0.00 0.10 -0.04 1.87 1.94 3ipiA1 LYS 251 HB3 -0.02 0.08 0.20 -0.04 1.79 2.02 3ipiA1 LYS 251 HG2 -0.02 -0.00 -0.23 -0.04 1.46 1.17 3ipiA1 LYS 251 HG3 -0.00 -0.02 0.02 -0.04 1.46 1.43 3ipiA1 LYS 251 HD2 -0.01 -0.02 -0.01 -0.04 1.69 1.61 3ipiA1 LYS 251 HD3 -0.02 -0.01 -0.00 -0.04 1.68 1.60 3ipiA1 LYS 251 HE2 -0.01 0.00 -0.02 -0.04 2.99 2.92 3ipiA1 LYS 251 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.90 3ipiA1 LYS 252 H -0.03 0.64 -0.14 -0.55 8.42 8.33 3ipiA1 LYS 252 HA -0.04 0.01 0.46 -0.75 4.32 4.00 3ipiA1 LYS 252 HB2 -0.28 0.15 0.10 -0.04 1.87 1.80 3ipiA1 LYS 252 HB3 -0.37 -0.03 0.01 -0.04 1.79 1.35 3ipiA1 LYS 252 HG2 -0.15 -0.06 0.02 -0.04 1.46 1.23 3ipiA1 LYS 252 HG3 -0.16 0.09 0.05 -0.04 1.46 1.40 3ipiA1 LYS 252 HD2 -0.22 -0.04 -0.02 -0.04 1.69 1.37 3ipiA1 LYS 252 HD3 -0.52 0.04 -0.03 -0.04 1.68 1.13 3ipiA1 LYS 252 HE2 -0.59 0.01 -0.02 -0.04 2.99 2.36 3ipiA1 LYS 252 HE3 -0.21 -0.04 -0.01 -0.04 2.99 2.69 3ipiA1 SER 253 H 0.10 0.33 -0.43 -0.55 8.46 7.91 3ipiA1 SER 253 HA 0.24 0.03 0.51 -0.75 4.49 4.52 3ipiA1 SER 253 HB2 0.04 0.14 0.25 -0.04 3.95 4.34 3ipiA1 SER 253 HB3 0.03 -0.05 0.04 -0.04 3.93 3.91 3ipiA1 ILE 254 H 0.05 0.66 0.01 -0.55 8.25 8.42 3ipiA1 ILE 254 HA 0.05 0.05 0.48 -0.75 4.18 4.01 3ipiA1 ILE 254 HB 0.03 0.08 0.16 -0.04 1.89 2.12 3ipiA1 ILE 254 HG12 0.04 -0.01 0.06 -0.04 1.49 1.54 3ipiA1 ILE 254 HG13 0.04 0.23 0.15 -0.04 1.21 1.59 3ipiA1 ILE 254 HG23 0.03 -0.01 -0.01 -0.04 0.93 0.90 3ipiA1 ILE 254 HD13 0.03 -0.02 -0.02 -0.04 0.88 0.84 3ipiA1 ASP 255 H 0.04 0.49 -0.23 -0.55 8.40 8.16 3ipiA1 ASP 255 HA 0.03 0.01 0.43 -0.75 4.63 4.34 3ipiA1 ASP 255 HB2 0.02 0.11 0.11 -0.04 2.71 2.91 3ipiA1 ASP 255 HB3 0.00 -0.06 0.03 -0.04 2.70 2.63 3ipiA1 CYS 256 H 0.11 0.34 -0.52 -0.55 8.50 7.88 3ipiA1 CYS 256 HA 0.10 -0.01 0.44 -0.75 4.58 4.37 3ipiA1 CYS 256 HB2 0.24 0.15 0.20 -0.04 2.97 3.52 3ipiA1 CYS 256 HB3 0.22 0.22 0.18 -0.04 2.97 3.55 3ipiA1 VAL 257 H 0.11 0.38 -0.19 -0.55 8.24 7.98 3ipiA1 VAL 257 HA 0.14 0.02 0.48 -0.75 4.13 4.01 3ipiA1 VAL 257 HB 0.06 0.16 0.22 -0.04 2.12 2.52 3ipiA1 VAL 257 HG13 0.05 -0.00 -0.11 -0.04 0.97 0.87 3ipiA1 VAL 257 HG23 0.06 0.07 0.04 -0.04 0.95 1.08 3ipiA1 LYS 258 H 0.06 0.62 -0.03 -0.55 8.42 8.51 3ipiA1 LYS 258 HA 0.05 -0.01 0.40 -0.75 4.32 4.00 3ipiA1 LYS 258 HB2 0.02 0.10 0.12 -0.04 1.87 2.07 3ipiA1 LYS 258 HB3 0.02 -0.06 0.04 -0.04 1.79 1.76 3ipiA1 LYS 258 HG2 0.04 -0.04 0.04 -0.04 1.46 1.46 3ipiA1 LYS 258 HG3 0.04 0.32 0.11 -0.04 1.46 1.88 3ipiA1 LYS 258 HD2 0.02 -0.04 -0.00 -0.04 1.69 1.63 3ipiA1 LYS 258 HD3 0.03 0.01 -0.02 -0.04 1.68 1.65 3ipiA1 LYS 258 HE2 0.02 0.01 -0.13 -0.04 2.99 2.85 3ipiA1 LYS 258 HE3 0.01 0.00 0.02 -0.04 2.99 2.98 3ipiA1 LEU 259 H 0.01 0.51 -0.35 -0.55 8.37 8.00 3ipiA1 LEU 259 HA -0.06 -0.00 0.43 -0.75 4.35 3.96 3ipiA1 LEU 259 HB2 -0.09 0.05 0.13 -0.04 1.64 1.69 3ipiA1 LEU 259 HB3 -0.17 0.19 0.20 -0.04 1.64 1.82 3ipiA1 LEU 259 HG -0.42 -0.04 -0.28 -0.04 1.64 0.86 3ipiA1 LEU 259 HD13 -0.12 -0.02 0.02 -0.04 0.93 0.78 3ipiA1 LEU 259 HD23 -0.28 -0.00 -0.01 -0.04 0.89 0.56 3ipiA1 HIS 260 H 0.04 0.53 -0.09 -0.55 8.41 8.34 3ipiA1 HIS 260 HA -0.00 0.01 0.57 -0.75 4.63 4.46 3ipiA1 HIS 260 HB2 0.01 0.11 0.20 -0.04 3.26 3.54 3ipiA1 HIS 260 HB3 -0.01 0.10 0.17 -0.04 3.20 3.42 3ipiA1 HIS 260 HD2 -0.02 -0.04 0.06 -0.04 6.97 6.92 3ipiA1 HIS 260 HE1 -0.07 -0.03 0.00 -0.04 7.75 7.62 3ipiA1 VAL 261 H 0.08 0.57 -0.11 -0.55 8.24 8.24 3ipiA1 VAL 261 HA 0.07 0.04 0.45 -0.75 4.13 3.94 3ipiA1 VAL 261 HB 0.06 0.08 0.15 -0.04 2.12 2.37 3ipiA1 VAL 261 HG13 0.09 -0.02 -0.12 -0.04 0.97 0.87 3ipiA1 VAL 261 HG23 0.07 0.05 0.02 -0.04 0.95 1.04 3ipiA1 ALA 262 H 0.03 0.61 -0.18 -0.55 8.40 8.31 3ipiA1 ALA 262 HA 0.06 -0.01 0.40 -0.75 4.34 4.03 3ipiA1 ALA 262 HB3 0.01 0.04 0.12 -0.04 1.41 1.54 3ipiA1 ALA 263 H -0.00 0.48 -0.19 -0.55 8.40 8.14 3ipiA1 ALA 263 HA 0.00 -0.00 0.42 -0.75 4.34 4.00 3ipiA1 ALA 263 HB3 -0.01 0.04 0.12 -0.04 1.41 1.52 3ipiA1 ALA 264 H 0.07 0.54 -0.26 -0.55 8.40 8.21 3ipiA1 ALA 264 HA 0.20 0.00 0.47 -0.75 4.34 4.26 3ipiA1 ALA 264 HB3 0.13 0.02 0.10 -0.04 1.41 1.62 3ipiA1 LYS 265 H 0.08 0.63 -0.07 -0.55 8.42 8.50 3ipiA1 LYS 265 HA -0.15 -0.01 0.44 -0.75 4.32 3.85 3ipiA1 LYS 265 HB2 0.12 0.10 0.13 -0.04 1.87 2.19 3ipiA1 LYS 265 HB3 0.30 -0.05 0.01 -0.04 1.79 2.01 3ipiA1 LYS 265 HG2 0.09 -0.06 0.03 -0.04 1.46 1.47 3ipiA1 LYS 265 HG3 0.11 0.18 0.07 -0.04 1.46 1.78 3ipiA1 LYS 265 HD2 0.16 0.01 -0.05 -0.04 1.69 1.76 3ipiA1 LYS 265 HD3 0.32 -0.04 -0.02 -0.04 1.68 1.91 3ipiA1 LYS 265 HE2 0.28 -0.00 -0.01 -0.04 2.99 3.22 3ipiA1 LYS 265 HE3 0.15 0.01 -0.06 -0.04 2.99 3.05 3ipiA1 GLU 266 H 0.04 0.59 -0.22 -0.55 8.60 8.47 3ipiA1 GLU 266 HA 0.02 -0.01 0.36 -0.75 4.29 3.90 3ipiA1 GLU 266 HB2 0.01 0.14 0.14 -0.04 2.09 2.33 3ipiA1 GLU 266 HB3 -0.00 0.12 0.12 -0.04 1.99 2.19 3ipiA1 GLU 266 HG2 -0.01 -0.04 0.03 -0.04 2.34 2.28 3ipiA1 GLU 266 HG3 -0.01 -0.04 -0.01 -0.04 2.34 2.24 3ipiA1 THR 267 H 0.01 0.44 -0.26 -0.55 8.28 7.91 3ipiA1 THR 267 HA -0.20 0.02 0.45 -0.75 4.39 3.91 3ipiA1 THR 267 HB 0.12 0.12 0.16 -0.04 4.32 4.68 3ipiA1 THR 267 HG23 -0.08 -0.02 -0.07 -0.04 1.22 1.02 3ipiA1 LEU 268 H -0.10 0.56 -0.01 -0.55 8.37 8.27 3ipiA1 LEU 268 HA -0.03 -0.03 0.35 -0.75 4.35 3.88 3ipiA1 LEU 268 HB2 -0.52 0.08 0.17 -0.04 1.64 1.33 3ipiA1 LEU 268 HB3 -0.61 -0.05 -0.04 -0.04 1.64 0.91 3ipiA1 LEU 268 HG -0.56 0.12 0.02 -0.04 1.64 1.18 3ipiA1 LEU 268 HD13 -0.79 -0.01 -0.17 -0.04 0.93 -0.08 3ipiA1 LEU 268 HD23 -0.74 -0.02 -0.00 -0.04 0.89 0.08 3ipiA1 GLU 269 H -0.01 0.56 -0.36 -0.55 8.60 8.25 3ipiA1 GLU 269 HA 0.16 -0.01 0.37 -0.75 4.29 4.06 3ipiA1 GLU 269 HB2 0.02 0.21 0.09 -0.04 2.09 2.37 3ipiA1 GLU 269 HB3 0.02 -0.08 0.05 -0.04 1.99 1.93 3ipiA1 GLU 269 HG2 0.40 0.07 0.02 -0.04 2.34 2.79 3ipiA1 GLU 269 HG3 0.11 -0.06 -0.02 -0.04 2.34 2.33 3ipiA1 THR 270 H -0.39 0.55 -0.46 -0.55 8.28 7.42 3ipiA1 THR 270 HA -0.15 0.07 0.64 -0.75 4.39 4.20 3ipiA1 THR 270 HB -0.25 -0.12 0.14 -0.04 4.32 4.05 3ipiA1 THR 270 HG23 -0.20 0.03 0.05 -0.04 1.22 1.06 3ipiA1 PHE 271 H -0.22 0.49 -0.26 -0.55 8.34 7.80 3ipiA1 PHE 271 HA -0.06 0.08 0.76 -0.75 4.62 4.66 3ipiA1 PHE 271 HB2 -0.04 0.12 0.06 -0.04 3.15 3.26 3ipiA1 PHE 271 HB3 0.04 -0.09 0.08 -0.04 3.06 3.05 3ipiA1 PHE 271 HD2 -0.26 0.01 -0.01 -0.04 7.28 6.98 3ipiA1 PHE 271 HE2 -0.57 -0.06 -0.14 -0.04 7.38 6.58 3ipiA1 PHE 271 HZ -0.74 -0.05 -0.46 -0.04 7.32 6.03 3ipiA1 ARG 272 H 0.21 0.09 0.12 -0.55 8.46 8.32 3ipiA1 ARG 272 HA 0.07 -0.00 0.39 -0.75 4.34 4.04 3ipiA1 ARG 272 HB2 0.09 0.01 0.15 -0.04 1.90 2.10 3ipiA1 ARG 272 HB3 0.08 0.00 0.11 -0.04 1.80 1.96 3ipiA1 ARG 272 HG2 0.04 0.05 -0.24 -0.04 1.67 1.48 3ipiA1 ARG 272 HG3 0.04 -0.05 0.05 -0.04 1.67 1.67 3ipiA1 ARG 272 HD2 0.03 -0.05 0.01 -0.04 3.22 3.16 3ipiA1 ARG 272 HD3 0.04 -0.01 0.04 -0.04 3.22 3.25 3ipiA1 GLU 273 H 0.04 0.09 0.20 -0.55 8.60 8.39 3ipiA1 GLU 273 HA 0.06 0.05 0.54 -0.75 4.29 4.19 3ipiA1 GLU 273 HB2 0.02 0.09 0.15 -0.04 2.09 2.31 3ipiA1 GLU 273 HB3 0.02 -0.04 0.20 -0.04 1.99 2.12 3ipiA1 GLU 273 HG2 -0.00 -0.04 -0.17 -0.04 2.34 2.08 3ipiA1 GLU 273 HG3 -0.00 0.00 0.02 -0.04 2.34 2.31 3ipiA1 CYS 274 H 0.04 0.25 0.29 -0.55 8.50 8.53 3ipiA1 CYS 274 HA -0.00 0.14 0.45 -0.75 4.58 4.41 3ipiA1 CYS 274 HB2 -0.01 -0.02 0.16 -0.04 2.97 3.06 3ipiA1 CYS 274 HB3 0.01 0.26 -0.10 -0.04 2.97 3.10 3ipiA1 PRO 275 HA -0.07 0.09 0.49 -0.51 4.44 4.44 3ipiA1 PRO 275 HB2 -0.09 0.02 0.09 -0.04 2.28 2.26 3ipiA1 PRO 275 HB3 -0.11 0.06 0.09 -0.04 2.02 2.02 3ipiA1 PRO 275 HG2 -0.04 0.09 0.09 -0.04 2.03 2.13 3ipiA1 PRO 275 HG3 -0.04 0.07 0.08 -0.04 2.03 2.09 3ipiA1 PRO 275 HD2 -0.03 0.15 0.22 -0.04 3.68 3.98 3ipiA1 PRO 275 HD3 -0.02 0.18 0.21 -0.04 3.65 3.98 3ipiA1 ALA 276 H -0.06 0.20 -0.16 -0.55 8.40 7.84 3ipiA1 ALA 276 HA -0.17 0.04 0.41 -0.75 4.34 3.86 3ipiA1 ALA 276 HB3 -0.06 0.05 0.03 -0.04 1.41 1.39 3ipiA1 ARG 277 H 0.00 0.14 -0.27 -0.55 8.46 7.78 3ipiA1 ARG 277 HA 0.04 0.08 0.43 -0.75 4.34 4.13 3ipiA1 ARG 277 HB2 0.09 0.15 0.14 -0.04 1.90 2.24 3ipiA1 ARG 277 HB3 0.12 -0.05 0.12 -0.04 1.80 1.95 3ipiA1 ARG 277 HG2 0.30 -0.11 -0.05 -0.04 1.67 1.77 3ipiA1 ARG 277 HG3 0.17 -0.03 0.01 -0.04 1.67 1.78 3ipiA1 ARG 277 HD2 0.25 0.31 -0.08 -0.04 3.22 3.66 3ipiA1 ARG 277 HD3 0.17 0.26 -0.41 -0.04 3.22 3.20 3ipiA1 ASP 278 H 0.02 0.43 -0.10 -0.55 8.40 8.21 3ipiA1 ASP 278 HA 0.14 0.04 0.40 -0.75 4.63 4.45 3ipiA1 ASP 278 HB2 -0.06 0.14 0.18 -0.04 2.71 2.94 3ipiA1 ASP 278 HB3 -0.01 -0.03 0.03 -0.04 2.70 2.65 3ipiA1 LYS 279 H -0.12 0.50 -0.23 -0.55 8.42 8.01 3ipiA1 LYS 279 HA -0.11 0.01 0.45 -0.75 4.32 3.92 3ipiA1 LYS 279 HB2 -0.34 0.14 0.17 -0.04 1.87 1.80 3ipiA1 LYS 279 HB3 -0.73 -0.06 0.01 -0.04 1.79 0.97 3ipiA1 LYS 279 HG2 -1.33 -0.02 0.02 -0.04 1.46 0.10 3ipiA1 LYS 279 HG3 -0.54 0.17 0.04 -0.04 1.46 1.09 3ipiA1 LYS 279 HD2 -0.62 -0.03 -0.05 -0.04 1.69 0.95 3ipiA1 LYS 279 HD3 -1.78 -0.04 0.00 -0.04 1.68 -0.17 3ipiA1 LYS 279 HE2 -1.61 0.04 -0.01 -0.04 2.99 1.37 3ipiA1 LYS 279 HE3 -0.59 0.03 -0.04 -0.04 2.99 2.35 3ipiA1 LEU 280 H 0.02 0.46 -0.22 -0.55 8.37 8.09 3ipiA1 LEU 280 HA 0.16 -0.01 0.44 -0.75 4.35 4.18 3ipiA1 LEU 280 HB2 -0.08 0.18 0.19 -0.04 1.64 1.89 3ipiA1 LEU 280 HB3 -0.20 -0.03 -0.00 -0.04 1.64 1.36 3ipiA1 LEU 280 HG -0.03 0.13 0.01 -0.04 1.64 1.71 3ipiA1 LEU 280 HD13 -0.20 -0.01 -0.07 -0.04 0.93 0.62 3ipiA1 LEU 280 HD23 0.17 -0.01 -0.00 -0.04 0.89 1.00 3ipiA1 PHE 281 H 0.27 0.48 -0.21 -0.55 8.34 8.33 3ipiA1 PHE 281 HA 0.12 0.02 0.46 -0.75 4.62 4.47 3ipiA1 PHE 281 HB2 0.05 0.16 0.19 -0.04 3.15 3.51 3ipiA1 PHE 281 HB3 0.07 -0.04 -0.02 -0.04 3.06 3.02 3ipiA1 PHE 281 HD2 0.04 0.08 -0.04 -0.04 7.28 7.32 3ipiA1 PHE 281 HE2 0.02 0.02 -0.10 -0.04 7.38 7.29 3ipiA1 PHE 281 HZ -0.00 0.06 -0.10 -0.04 7.32 7.24 3ipiA1 GLN 282 H 0.26 0.48 -0.13 -0.55 8.47 8.53 3ipiA1 GLN 282 HA 0.23 0.01 0.38 -0.75 4.36 4.22 3ipiA1 GLN 282 HB2 0.37 0.12 0.19 -0.04 2.15 2.79 3ipiA1 GLN 282 HB3 0.30 -0.04 -0.00 -0.04 2.02 2.24 3ipiA1 GLN 282 HG2 0.17 -0.04 0.02 -0.04 2.40 2.51 3ipiA1 GLN 282 HG3 0.16 0.22 0.07 -0.04 2.39 2.79 3ipiA1 GLN 282 HE21 -0.03 -0.04 -0.09 -0.04 6.97 6.76 3ipiA1 GLN 282 HE22 0.01 0.03 -0.34 -0.04 7.69 7.35 3ipiA1 ILE 283 H 0.31 0.63 -0.13 -0.55 8.25 8.51 3ipiA1 ILE 283 HA 0.29 -0.01 0.40 -0.75 4.18 4.10 3ipiA1 ILE 283 HB 0.28 0.11 0.14 -0.04 1.89 2.38 3ipiA1 ILE 283 HG12 0.24 -0.06 0.02 -0.04 1.49 1.65 3ipiA1 ILE 283 HG13 0.57 0.14 0.05 -0.04 1.21 1.93 3ipiA1 ILE 283 HG23 0.22 -0.01 -0.17 -0.04 0.93 0.93 3ipiA1 ILE 283 HD13 0.36 -0.02 -0.07 -0.04 0.88 1.11 3ipiA1 THR 284 H 0.22 0.54 -0.24 -0.55 8.28 8.26 3ipiA1 THR 284 HA 0.14 -0.01 0.34 -0.75 4.39 4.10 3ipiA1 THR 284 HB 0.16 0.16 0.20 -0.04 4.32 4.81 3ipiA1 THR 284 HG23 0.12 -0.03 -0.08 -0.04 1.22 1.19 3ipiA1 ASP 285 H 0.20 0.49 -0.14 -0.55 8.40 8.40 3ipiA1 ASP 285 HA 0.13 -0.05 0.49 -0.75 4.63 4.44 3ipiA1 ASP 285 HB2 0.18 0.11 0.12 -0.04 2.71 3.08 3ipiA1 ASP 285 HB3 0.13 -0.05 -0.00 -0.04 2.70 2.74 3ipiA1 TYR 286 H 0.28 0.62 -0.07 -0.55 8.29 8.57 3ipiA1 TYR 286 HA 0.07 -0.02 0.37 -0.75 4.56 4.23 3ipiA1 TYR 286 HB2 0.08 0.05 0.11 -0.04 3.06 3.26 3ipiA1 TYR 286 HB3 0.08 0.04 0.18 -0.04 2.98 3.24 3ipiA1 TYR 286 HD2 0.02 -0.01 -0.01 -0.04 7.15 7.12 3ipiA1 TYR 286 HE2 -0.02 -0.03 -0.01 -0.04 6.85 6.75 3ipiA1 ILE 287 H 0.16 0.54 -0.17 -0.55 8.25 8.23 3ipiA1 ILE 287 HA -0.10 0.20 0.79 -0.75 4.18 4.31 3ipiA1 ILE 287 HB 0.28 -0.03 0.15 -0.04 1.89 2.24 3ipiA1 ILE 287 HG12 0.12 0.30 0.02 -0.04 1.49 1.89 3ipiA1 ILE 287 HG13 0.10 0.03 -0.23 -0.04 1.21 1.08 3ipiA1 ILE 287 HG23 0.12 -0.02 -0.04 -0.04 0.93 0.95 3ipiA1 ILE 287 HD13 -0.10 -0.05 -0.08 -0.04 0.88 0.60 3ipiA1 THR 288 H 0.06 0.23 -0.45 -0.55 8.28 7.57 3ipiA1 THR 288 HA 0.03 0.24 1.01 -0.75 4.39 4.91 3ipiA1 THR 288 HB 0.05 -0.04 0.04 -0.04 4.32 4.32 3ipiA1 THR 288 HG23 0.05 -0.02 -0.21 -0.04 1.22 1.00 3ipiA1 VAL 289 H 0.06 0.08 0.16 -0.55 8.24 7.98 3ipiA1 VAL 289 HA 0.03 0.09 0.38 -0.75 4.13 3.88 3ipiA1 VAL 289 HB 0.05 0.01 -0.04 -0.04 2.12 2.11 3ipiA1 VAL 289 HG13 0.05 -0.01 0.02 -0.04 0.97 0.99 3ipiA1 VAL 289 HG23 0.08 -0.00 0.07 -0.04 0.95 1.05 3ipiA1 ASP 290 H 0.05 0.46 -0.14 -0.55 8.40 8.22 3ipiA1 ASP 290 HA 0.04 -0.03 0.17 -0.75 4.63 4.06 3ipiA1 ASP 290 HB2 0.03 0.26 0.12 -0.04 2.71 3.08 3ipiA1 ASP 290 HB3 0.05 -0.07 0.09 -0.04 2.70 2.73 3ipiA1 LEU 292 HA 0.01 -0.10 0.24 -0.75 4.35 3.75 3ipiA1 LEU 292 HB2 0.02 0.10 0.14 -0.04 1.64 1.87 3ipiA1 LEU 292 HB3 0.02 -0.10 0.20 -0.04 1.64 1.71 3ipiA1 LEU 292 HG 0.01 0.21 0.08 -0.04 1.64 1.90 3ipiA1 LEU 292 HD13 0.03 -0.05 0.02 -0.04 0.93 0.89 3ipiA1 LEU 292 HD23 0.01 -0.02 0.07 -0.04 0.89 0.90 3ipiA1 GLU 293 H 0.01 0.28 0.49 -0.55 8.60 8.84 3ipiA1 GLU 293 HA 0.02 0.16 0.75 -0.75 4.29 4.47 3ipiA1 GLU 293 HB2 0.02 0.12 0.11 -0.04 2.09 2.30 3ipiA1 GLU 293 HB3 0.02 -0.11 0.05 -0.04 1.99 1.91 3ipiA1 GLU 293 HG2 0.03 -0.03 -0.23 -0.04 2.34 2.07 3ipiA1 GLU 293 HG3 0.03 0.28 -0.37 -0.04 2.34 2.23